NPASS drugs

Drug Information

Drug ID:	NPD7915
Drug Name:	Clindamycin Palmitate Hydrochloride
Molecular Formula:	C34H63ClN2O6S.ClH
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](SC)O[C@H]([C@@H]([C@@H]1O)O)C([C@@H](Cl)C)N=C([C@@H]1C[C@H](CN1C)CCC)O.Cl
Standard InCHI:	InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28?,29+,30-,31-,32+,34+;/m0./s1
Standard InCHIKey:	GTNDZRUWKHDICY-AUHWDGBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7915

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	57
0.1-0.2	1482
0.2-0.3	14839
0.3-0.4	11360
0.4-0.5	2617
0.5-0.6	490
0.6-0.7	43
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8952	NPC314387
Intermediate Similarity	0.8131	NPC313821
Remote Similarity	0.6694	NPC475637
Remote Similarity	0.6581	NPC473597
Remote Similarity	0.6522	NPC270005
Remote Similarity	0.6522	NPC208537
Remote Similarity	0.6423	NPC471844
Remote Similarity	0.6339	NPC277918
Remote Similarity	0.6333	NPC220234
Remote Similarity	0.6328	NPC63191
Remote Similarity	0.6328	NPC471202
Remote Similarity	0.6316	NPC52533
Remote Similarity	0.6303	NPC134504
Remote Similarity	0.6303	NPC47076
Remote Similarity	0.6293	NPC476019
Remote Similarity	0.6271	NPC470283
Remote Similarity	0.6261	NPC322966
Remote Similarity	0.6239	NPC473984
Remote Similarity	0.6212	NPC477237
Remote Similarity	0.6204	NPC470655
Remote Similarity	0.6204	NPC470651
Remote Similarity	0.6148	NPC50520
Remote Similarity	0.6121	NPC193386
Remote Similarity	0.6121	NPC292345
Remote Similarity	0.6119	NPC477238
Remote Similarity	0.6106	NPC95478
Remote Similarity	0.6106	NPC145748
Remote Similarity	0.6106	NPC155670
Remote Similarity	0.6102	NPC62263
Remote Similarity	0.6102	NPC173763
Remote Similarity	0.6102	NPC471098
Remote Similarity	0.6087	NPC477728
Remote Similarity	0.608	NPC323720
Remote Similarity	0.6068	NPC474593
Remote Similarity	0.6068	NPC475801
Remote Similarity	0.6068	NPC477729
Remote Similarity	0.6061	NPC201968
Remote Similarity	0.6053	NPC227051
Remote Similarity	0.605	NPC226513
Remote Similarity	0.6048	NPC301148
Remote Similarity	0.6048	NPC5864
Remote Similarity	0.6048	NPC124554
Remote Similarity	0.6019	NPC86064
Remote Similarity	0.6017	NPC474576
Remote Similarity	0.6	NPC233108
Remote Similarity	0.5985	NPC241294
Remote Similarity	0.5985	NPC39041
Remote Similarity	0.5985	NPC471845
Remote Similarity	0.5985	NPC471846
Remote Similarity	0.5985	NPC202722
Remote Similarity	0.5983	NPC470284
Remote Similarity	0.5952	NPC124549
Remote Similarity	0.5946	NPC315535
Remote Similarity	0.5946	NPC315131
Remote Similarity	0.5946	NPC478017
Remote Similarity	0.5938	NPC67009
Remote Similarity	0.5935	NPC475440
Remote Similarity	0.5926	NPC43219
Remote Similarity	0.5923	NPC476875
Remote Similarity	0.592	NPC227622
Remote Similarity	0.5909	NPC50694
Remote Similarity	0.5906	NPC241394
Remote Similarity	0.5906	NPC475918
Remote Similarity	0.5902	NPC471843
Remote Similarity	0.5891	NPC329305
Remote Similarity	0.5873	NPC198344
Remote Similarity	0.587	NPC477518
Remote Similarity	0.587	NPC470654
Remote Similarity	0.587	NPC470653
Remote Similarity	0.587	NPC470650
Remote Similarity	0.5856	NPC316242
Remote Similarity	0.584	NPC42320
Remote Similarity	0.584	NPC188453
Remote Similarity	0.5839	NPC273185
Remote Similarity	0.5827	NPC128303
Remote Similarity	0.5814	NPC171734
Remote Similarity	0.5809	NPC11379
Remote Similarity	0.5798	NPC159369
Remote Similarity	0.5798	NPC39290
Remote Similarity	0.5794	NPC478256
Remote Similarity	0.5776	NPC476523
Remote Similarity	0.5766	NPC315188
Remote Similarity	0.5766	NPC160688
Remote Similarity	0.5752	NPC216090
Remote Similarity	0.5739	NPC477730
Remote Similarity	0.5736	NPC137453
Remote Similarity	0.5735	NPC475340
Remote Similarity	0.5723	NPC473704
Remote Similarity	0.5704	NPC28542
Remote Similarity	0.5702	NPC470783
Remote Similarity	0.5693	NPC305261
Remote Similarity	0.5693	NPC470652
Remote Similarity	0.5691	NPC117829
Remote Similarity	0.5676	NPC476324
Remote Similarity	0.5676	NPC476130
Remote Similarity	0.5669	NPC194750
Remote Similarity	0.5669	NPC287638
Remote Similarity	0.5669	NPC233274
Remote Similarity	0.5663	NPC134480
Remote Similarity	0.5662	NPC477555
Remote Similarity	0.5652	NPC56058
Remote Similarity	0.5652	NPC522
Remote Similarity	0.5648	NPC476285
Remote Similarity	0.5648	NPC476291
Remote Similarity	0.5645	NPC160066
Remote Similarity	0.5639	NPC474995
Remote Similarity	0.5639	NPC279383
Remote Similarity	0.5636	NPC138435
Remote Similarity	0.563	NPC470621
Remote Similarity	0.563	NPC296043
Remote Similarity	0.563	NPC222481
Remote Similarity	0.5625	NPC476877
Remote Similarity	0.5614	NPC474702
Remote Similarity	0.5607	NPC195165
Remote Similarity	0.5603	NPC474371

Drug Structure

NPD7915 OpenBabel08211712032D 48 48 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7583 -2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8080 -4.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1705 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1759 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7911 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2692 -3.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7692 -2.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6865 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.2224 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3564 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2224 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4904 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8205 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9545 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6001 -3.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -13.1628 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 37 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 3 1 1 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 25 20 1 1 0 0 0 26 33 1 6 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 27 42 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 1 0 0 0 30 32 1 0 0 0 0 30 40 1 1 0 0 0 31 28 1 6 0 0 0 31 43 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 6 0 0 0 33 36 2 3 0 0 0 33 41 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 6 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 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	662.41
ALogP	-3.7607
MLogP	4.1
XLogP	10.017
HDA	8
HBD	3
Rotatable Bonds	32
TPSA	137.12
RO5 Violation	2