NPASS drugs

Drug Information

Drug ID:	NPD2076
Drug Name:	Carbinoxamine Maleate
Molecular Formula:	C16H19ClN2O.C4H4O4
Canonical SMILES:	OC(=O)/C=CC(=O)O.CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InCHIKey:	GVNWHCVWDRNXAZ-BTJKTKAUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2076

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	319
0.1-0.2	2353
0.2-0.3	9861
0.3-0.4	11748
0.4-0.5	3864
0.5-0.6	1605
0.6-0.7	1076
0.7-0.8	62
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8217	NPC315348
Intermediate Similarity	0.8217	NPC32002
Intermediate Similarity	0.7803	NPC116961
Intermediate Similarity	0.775	NPC471312
Intermediate Similarity	0.7727	NPC203754
Intermediate Similarity	0.7727	NPC150048
Intermediate Similarity	0.7684	NPC211997
Intermediate Similarity	0.7667	NPC284678
Intermediate Similarity	0.7627	NPC134586
Intermediate Similarity	0.7576	NPC471323
Intermediate Similarity	0.7547	NPC256893
Intermediate Similarity	0.7485	NPC476464
Intermediate Similarity	0.7433	NPC198673
Intermediate Similarity	0.7377	NPC284559
Intermediate Similarity	0.7368	NPC168911
Intermediate Similarity	0.733	NPC123395
Intermediate Similarity	0.7314	NPC471177
Intermediate Similarity	0.7314	NPC177404
Intermediate Similarity	0.7314	NPC124542
Intermediate Similarity	0.7314	NPC59779
Intermediate Similarity	0.7302	NPC135950
Intermediate Similarity	0.7277	NPC239954
Intermediate Similarity	0.7263	NPC158129
Intermediate Similarity	0.7232	NPC471178
Intermediate Similarity	0.7231	NPC329708
Intermediate Similarity	0.7231	NPC264166
Intermediate Similarity	0.7231	NPC274291
Intermediate Similarity	0.7231	NPC165349
Intermediate Similarity	0.7231	NPC47059
Intermediate Similarity	0.7231	NPC118832
Intermediate Similarity	0.7225	NPC267928
Intermediate Similarity	0.7189	NPC207851
Intermediate Similarity	0.7188	NPC471311
Intermediate Similarity	0.7188	NPC471313
Intermediate Similarity	0.7175	NPC311276
Intermediate Similarity	0.7168	NPC26872
Intermediate Similarity	0.7151	NPC62510
Intermediate Similarity	0.715	NPC103361
Intermediate Similarity	0.7143	NPC129721
Intermediate Similarity	0.7135	NPC48938
Intermediate Similarity	0.7113	NPC19872
Intermediate Similarity	0.7111	NPC473764
Intermediate Similarity	0.7111	NPC314940
Intermediate Similarity	0.7108	NPC314102
Intermediate Similarity	0.7108	NPC251722
Intermediate Similarity	0.7105	NPC195268
Intermediate Similarity	0.7105	NPC133140
Intermediate Similarity	0.7102	NPC477591
Intermediate Similarity	0.7092	NPC475774
Intermediate Similarity	0.7079	NPC118511
Intermediate Similarity	0.7079	NPC469813
Intermediate Similarity	0.7079	NPC78375
Intermediate Similarity	0.7079	NPC476446
Intermediate Similarity	0.7048	NPC328029
Intermediate Similarity	0.7045	NPC26850
Intermediate Similarity	0.7029	NPC477815
Intermediate Similarity	0.7024	NPC316811
Intermediate Similarity	0.7022	NPC71079
Intermediate Similarity	0.7014	NPC300114
Intermediate Similarity	0.701	NPC212213
Intermediate Similarity	0.7005	NPC476138
Intermediate Similarity	0.7005	NPC320394
Intermediate Similarity	0.7005	NPC245816
Intermediate Similarity	0.7	NPC41717
Remote Similarity	0.6989	NPC219963
Remote Similarity	0.6989	NPC470474
Remote Similarity	0.6987	NPC297486
Remote Similarity	0.6987	NPC240136
Remote Similarity	0.6987	NPC471402
Remote Similarity	0.6983	NPC474217
Remote Similarity	0.6983	NPC102423
Remote Similarity	0.6975	NPC212125
Remote Similarity	0.6966	NPC131718
Remote Similarity	0.6963	NPC92111
Remote Similarity	0.695	NPC287208
Remote Similarity	0.6944	NPC477975
Remote Similarity	0.6943	NPC91958
Remote Similarity	0.694	NPC313791
Remote Similarity	0.6937	NPC290094
Remote Similarity	0.6937	NPC46358
Remote Similarity	0.6934	NPC315062
Remote Similarity	0.6933	NPC89490
Remote Similarity	0.6923	NPC476518
Remote Similarity	0.6911	NPC76748
Remote Similarity	0.6911	NPC471593
Remote Similarity	0.6911	NPC3715
Remote Similarity	0.6909	NPC324611
Remote Similarity	0.6907	NPC109922
Remote Similarity	0.6906	NPC98187
Remote Similarity	0.6906	NPC278366
Remote Similarity	0.6906	NPC127730
Remote Similarity	0.6898	NPC266551
Remote Similarity	0.6898	NPC161887
Remote Similarity	0.6894	NPC476322
Remote Similarity	0.6893	NPC469785
Remote Similarity	0.689	NPC329896
Remote Similarity	0.689	NPC475090
Remote Similarity	0.689	NPC475105
Remote Similarity	0.6889	NPC473057
Remote Similarity	0.6889	NPC263439
Remote Similarity	0.6888	NPC476578
Remote Similarity	0.6888	NPC476582
Remote Similarity	0.6888	NPC4071
Remote Similarity	0.6885	NPC121658
Remote Similarity	0.6885	NPC249614
Remote Similarity	0.6885	NPC14651
Remote Similarity	0.6884	NPC327592
Remote Similarity	0.6882	NPC141377
Remote Similarity	0.6881	NPC123839
Remote Similarity	0.6878	NPC20249
Remote Similarity	0.6875	NPC73952
Remote Similarity	0.6875	NPC469786
Remote Similarity	0.6875	NPC469765
Remote Similarity	0.6875	NPC469760
Remote Similarity	0.6875	NPC259644
Remote Similarity	0.6875	NPC469763
Remote Similarity	0.6875	NPC25008
Remote Similarity	0.6872	NPC192712
Remote Similarity	0.6871	NPC165370
Remote Similarity	0.6859	NPC296527
Remote Similarity	0.6854	NPC138018
Remote Similarity	0.6854	NPC469762
Remote Similarity	0.6854	NPC267853
Remote Similarity	0.6853	NPC477019
Remote Similarity	0.6851	NPC85918
Remote Similarity	0.685	NPC317373
Remote Similarity	0.6848	NPC111624
Remote Similarity	0.6845	NPC168486
Remote Similarity	0.6845	NPC222592
Remote Similarity	0.6842	NPC476454
Remote Similarity	0.6837	NPC316411
Remote Similarity	0.6836	NPC80597
Remote Similarity	0.6836	NPC70922
Remote Similarity	0.6836	NPC75540
Remote Similarity	0.6836	NPC211572
Remote Similarity	0.6836	NPC212376
Remote Similarity	0.6828	NPC293472
Remote Similarity	0.6828	NPC283152
Remote Similarity	0.6824	NPC104483
Remote Similarity	0.6823	NPC95783
Remote Similarity	0.6823	NPC469489
Remote Similarity	0.6822	NPC244897
Remote Similarity	0.6818	NPC153769
Remote Similarity	0.6814	NPC118940
Remote Similarity	0.6814	NPC26679
Remote Similarity	0.6813	NPC265605
Remote Similarity	0.6813	NPC48564
Remote Similarity	0.6813	NPC182570
Remote Similarity	0.6812	NPC197141
Remote Similarity	0.6812	NPC314270
Remote Similarity	0.681	NPC169625
Remote Similarity	0.681	NPC202957
Remote Similarity	0.6809	NPC192270
Remote Similarity	0.6805	NPC150259
Remote Similarity	0.6804	NPC307963
Remote Similarity	0.6804	NPC289786
Remote Similarity	0.6802	NPC287437
Remote Similarity	0.68	NPC285558
Remote Similarity	0.68	NPC476581
Remote Similarity	0.68	NPC36229
Remote Similarity	0.68	NPC16452
Remote Similarity	0.6798	NPC290689
Remote Similarity	0.6796	NPC40779
Remote Similarity	0.6796	NPC97367
Remote Similarity	0.6793	NPC252590
Remote Similarity	0.6789	NPC282103
Remote Similarity	0.6784	NPC473761
Remote Similarity	0.6782	NPC266249
Remote Similarity	0.678	NPC107287
Remote Similarity	0.6778	NPC81229
Remote Similarity	0.6778	NPC255229
Remote Similarity	0.6774	NPC177056
Remote Similarity	0.6774	NPC104712
Remote Similarity	0.6772	NPC133306
Remote Similarity	0.6768	NPC176538
Remote Similarity	0.6768	NPC315957
Remote Similarity	0.6768	NPC306397
Remote Similarity	0.6761	NPC105818
Remote Similarity	0.6761	NPC24678
Remote Similarity	0.6747	NPC69914
Remote Similarity	0.6746	NPC29702
Remote Similarity	0.6742	NPC63562
Remote Similarity	0.6738	NPC151939
Remote Similarity	0.6734	NPC232727
Remote Similarity	0.6732	NPC318299
Remote Similarity	0.673	NPC143603
Remote Similarity	0.6722	NPC230869
Remote Similarity	0.6721	NPC49954
Remote Similarity	0.6721	NPC474561
Remote Similarity	0.672	NPC312872
Remote Similarity	0.6718	NPC226202
Remote Similarity	0.6716	NPC470505
Remote Similarity	0.6716	NPC470500
Remote Similarity	0.6716	NPC289086
Remote Similarity	0.6705	NPC470394
Remote Similarity	0.6705	NPC470404
Remote Similarity	0.6705	NPC470403
Remote Similarity	0.6704	NPC169586
Remote Similarity	0.6704	NPC141353
Remote Similarity	0.6703	NPC470498

Drug Structure

NPD2076 OpenBabel08211701392D 30 30 0 0 1 0 0 0 0 0999 V2000 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.12
ALogP	0.7808
MLogP	2.78
XLogP	3.545
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	25.36
RO5 Violation	0