NPASS drugs

Drug Information

Drug ID:	NPD6025
Drug Name:	Crobenetine
Molecular Formula:	C24H31NO
Canonical SMILES:	C[C@@H](CN1CC[C@@H]2C([C@H]1Cc1c2cccc1)(C)C)OCc1ccccc1
Standard InCHI:	InChI=1S/C24H31NO/c1-18(26-17-19-9-5-4-6-10-19)16-25-14-13-22-21-12-8-7-11-20(21)15-23(25)24(22,2)3/h4-12,18,22-23H,13-17H2,1-3H3/t18-,22-,23+/m0/s1
Standard InCHIKey:	ILVITZMPXQQPBD-OFAXGOBFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6025

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	153
0.1-0.2	918
0.2-0.3	2113
0.3-0.4	7982
0.4-0.5	12458
0.5-0.6	6484
0.6-0.7	751
0.7-0.8	29
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	0.8258	NPC325568
Intermediate Similarity	0.8017	NPC316797
Intermediate Similarity	0.7934	NPC24777
Intermediate Similarity	0.7895	NPC259665
Intermediate Similarity	0.7895	NPC89769
Intermediate Similarity	0.7895	NPC126859
Intermediate Similarity	0.7687	NPC124802
Intermediate Similarity	0.7642	NPC65855
Intermediate Similarity	0.7642	NPC292758
Intermediate Similarity	0.7612	NPC8305
Intermediate Similarity	0.7612	NPC268763
Intermediate Similarity	0.7612	NPC66177
Intermediate Similarity	0.7589	NPC470925
Intermediate Similarity	0.7391	NPC149379
Intermediate Similarity	0.7348	NPC316896
Intermediate Similarity	0.7338	NPC132847
Intermediate Similarity	0.7313	NPC307020
Intermediate Similarity	0.7293	NPC109151
Intermediate Similarity	0.7292	NPC473922
Intermediate Similarity	0.7273	NPC214200
Intermediate Similarity	0.7273	NPC228400
Intermediate Similarity	0.7244	NPC269340
Intermediate Similarity	0.7226	NPC40488
Intermediate Similarity	0.7213	NPC239854
Intermediate Similarity	0.7113	NPC478140
Intermediate Similarity	0.7097	NPC475780
Intermediate Similarity	0.7086	NPC326316
Intermediate Similarity	0.7086	NPC81733
Intermediate Similarity	0.7021	NPC313663
Intermediate Similarity	0.7013	NPC323443
Intermediate Similarity	0.7013	NPC180756
Remote Similarity	0.6992	NPC245927
Remote Similarity	0.6963	NPC314192
Remote Similarity	0.6934	NPC255253
Remote Similarity	0.6933	NPC90844
Remote Similarity	0.6933	NPC95075
Remote Similarity	0.6933	NPC253883
Remote Similarity	0.6933	NPC144863
Remote Similarity	0.6908	NPC275839
Remote Similarity	0.6859	NPC476572
Remote Similarity	0.6855	NPC474582
Remote Similarity	0.6848	NPC220961
Remote Similarity	0.6846	NPC116519
Remote Similarity	0.6842	NPC92541
Remote Similarity	0.6842	NPC219162
Remote Similarity	0.6839	NPC99659
Remote Similarity	0.6839	NPC325871
Remote Similarity	0.6825	NPC304761
Remote Similarity	0.6825	NPC226778
Remote Similarity	0.6825	NPC150254
Remote Similarity	0.6825	NPC147000
Remote Similarity	0.6815	NPC476750
Remote Similarity	0.6812	NPC285394
Remote Similarity	0.6803	NPC314682
Remote Similarity	0.6795	NPC203784
Remote Similarity	0.6795	NPC170503
Remote Similarity	0.6795	NPC126519
Remote Similarity	0.6792	NPC233650
Remote Similarity	0.6788	NPC26285
Remote Similarity	0.6783	NPC3202
Remote Similarity	0.6772	NPC474695
Remote Similarity	0.6772	NPC266753
Remote Similarity	0.6772	NPC243601
Remote Similarity	0.6772	NPC166014
Remote Similarity	0.6772	NPC160298
Remote Similarity	0.6772	NPC306902
Remote Similarity	0.6772	NPC232924
Remote Similarity	0.6772	NPC477559
Remote Similarity	0.6772	NPC27410
Remote Similarity	0.6765	NPC321133
Remote Similarity	0.6757	NPC474915
Remote Similarity	0.6757	NPC213206
Remote Similarity	0.6757	NPC328750
Remote Similarity	0.6757	NPC188163
Remote Similarity	0.6753	NPC85747
Remote Similarity	0.6753	NPC8337
Remote Similarity	0.675	NPC470926
Remote Similarity	0.675	NPC134858
Remote Similarity	0.675	NPC169743
Remote Similarity	0.6746	NPC19856
Remote Similarity	0.6733	NPC475578
Remote Similarity	0.6733	NPC247298
Remote Similarity	0.671	NPC26601
Remote Similarity	0.6708	NPC124657
Remote Similarity	0.6708	NPC476749
Remote Similarity	0.6707	NPC115906
Remote Similarity	0.6692	NPC158854
Remote Similarity	0.6689	NPC212850
Remote Similarity	0.6689	NPC83289
Remote Similarity	0.6689	NPC189724
Remote Similarity	0.6687	NPC1229
Remote Similarity	0.6667	NPC476567
Remote Similarity	0.6667	NPC150879
Remote Similarity	0.6667	NPC210140
Remote Similarity	0.6667	NPC7467
Remote Similarity	0.6667	NPC327226
Remote Similarity	0.6667	NPC130941
Remote Similarity	0.6667	NPC472979
Remote Similarity	0.6667	NPC128019
Remote Similarity	0.6667	NPC136860
Remote Similarity	0.6667	NPC45794
Remote Similarity	0.6667	NPC27252
Remote Similarity	0.6667	NPC329969
Remote Similarity	0.6647	NPC126284
Remote Similarity	0.6647	NPC267408
Remote Similarity	0.6646	NPC225774
Remote Similarity	0.6645	NPC245974
Remote Similarity	0.6644	NPC475128
Remote Similarity	0.6642	NPC326232
Remote Similarity	0.6641	NPC211551
Remote Similarity	0.6627	NPC156576
Remote Similarity	0.6624	NPC76079
Remote Similarity	0.6624	NPC123323
Remote Similarity	0.6623	NPC44649
Remote Similarity	0.6618	NPC254233
Remote Similarity	0.6615	NPC64642
Remote Similarity	0.6615	NPC149455
Remote Similarity	0.6615	NPC472982
Remote Similarity	0.6608	NPC237579
Remote Similarity	0.6605	NPC24264
Remote Similarity	0.6605	NPC476432
Remote Similarity	0.6605	NPC219341
Remote Similarity	0.6601	NPC476144
Remote Similarity	0.6601	NPC210437
Remote Similarity	0.6601	NPC16107
Remote Similarity	0.6601	NPC106295
Remote Similarity	0.6601	NPC51957
Remote Similarity	0.6599	NPC281104
Remote Similarity	0.6584	NPC324144
Remote Similarity	0.6582	NPC235460
Remote Similarity	0.6579	NPC185838
Remote Similarity	0.6575	NPC293377
Remote Similarity	0.6575	NPC9687
Remote Similarity	0.6575	NPC476102
Remote Similarity	0.6575	NPC90194
Remote Similarity	0.6575	NPC76785
Remote Similarity	0.6575	NPC474787
Remote Similarity	0.6575	NPC118099
Remote Similarity	0.6575	NPC474855
Remote Similarity	0.6575	NPC273907
Remote Similarity	0.6575	NPC474811
Remote Similarity	0.6575	NPC475318
Remote Similarity	0.6575	NPC49577
Remote Similarity	0.6575	NPC151706
Remote Similarity	0.6575	NPC475598
Remote Similarity	0.6575	NPC260045
Remote Similarity	0.6575	NPC79465
Remote Similarity	0.6568	NPC248642
Remote Similarity	0.6567	NPC221275
Remote Similarity	0.6567	NPC246904
Remote Similarity	0.6565	NPC273837
Remote Similarity	0.6564	NPC145832
Remote Similarity	0.6564	NPC158376
Remote Similarity	0.6564	NPC117188
Remote Similarity	0.6564	NPC205421
Remote Similarity	0.6564	NPC474931
Remote Similarity	0.6564	NPC12053
Remote Similarity	0.6564	NPC306555
Remote Similarity	0.6564	NPC298979
Remote Similarity	0.6564	NPC247389
Remote Similarity	0.6564	NPC81218
Remote Similarity	0.6561	NPC477157
Remote Similarity	0.6561	NPC477156
Remote Similarity	0.656	NPC108606
Remote Similarity	0.656	NPC303611
Remote Similarity	0.656	NPC290515
Remote Similarity	0.656	NPC226096
Remote Similarity	0.656	NPC164514
Remote Similarity	0.6554	NPC318591
Remote Similarity	0.6554	NPC231163
Remote Similarity	0.6552	NPC118419
Remote Similarity	0.6552	NPC474200
Remote Similarity	0.6549	NPC105114
Remote Similarity	0.6549	NPC239990
Remote Similarity	0.6549	NPC152850
Remote Similarity	0.6549	NPC89923
Remote Similarity	0.6549	NPC71933
Remote Similarity	0.6547	NPC291027
Remote Similarity	0.6547	NPC213126
Remote Similarity	0.6547	NPC317474
Remote Similarity	0.6547	NPC84281
Remote Similarity	0.6547	NPC169485
Remote Similarity	0.6543	NPC302527
Remote Similarity	0.6543	NPC13504
Remote Similarity	0.6543	NPC136508
Remote Similarity	0.6543	NPC96603
Remote Similarity	0.6543	NPC167546
Remote Similarity	0.6543	NPC253043
Remote Similarity	0.6543	NPC212794
Remote Similarity	0.6543	NPC306843
Remote Similarity	0.6543	NPC477563
Remote Similarity	0.6543	NPC196447
Remote Similarity	0.6543	NPC16805
Remote Similarity	0.6543	NPC78222
Remote Similarity	0.6538	NPC472980
Remote Similarity	0.6524	NPC241055
Remote Similarity	0.6519	NPC244112
Remote Similarity	0.6519	NPC473573
Remote Similarity	0.6513	NPC260194
Remote Similarity	0.651	NPC150712

Drug Structure

NPD6025 OpenBabel08211708292D 26 29 0 0 1 0 0 0 0 0999 V2000 -0.0000 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 2.3222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.8265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3088 0.9605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1912 1.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 0.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 1.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 1 1 6 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 13 1 6 0 0 0 22 24 1 0 0 0 0 23 15 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006039
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.24
ALogP	0.4021
MLogP	3.88
XLogP	7.875
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	12.47
RO5 Violation	1