NPASS drugs

Drug Information

Drug ID:	NPD9225
Drug Name:	Carnitine
Molecular Formula:	C7H15NO3
Canonical SMILES:	OC(C[N+](C)(C)C)CC(=O)[O-]
Standard InCHI:	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Standard InCHIKey:	PHIQHXFUZVPYII-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9225

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	204
0.1-0.2	15015
0.2-0.3	11975
0.3-0.4	2862
0.4-0.5	644
0.5-0.6	171
0.6-0.7	10
0.7-0.8	3
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	1.0	NPC27359
High Similarity	1.0	NPC198398
High Similarity	1.0	NPC295832
Intermediate Similarity	0.8077	NPC35816
Intermediate Similarity	0.8077	NPC325180
Intermediate Similarity	0.8	NPC327542
Intermediate Similarity	0.7174	NPC229838
Intermediate Similarity	0.717	NPC93888
Intermediate Similarity	0.717	NPC270805
Remote Similarity	0.6957	NPC168052
Remote Similarity	0.6957	NPC191084
Remote Similarity	0.6957	NPC250870
Remote Similarity	0.6562	NPC325117
Remote Similarity	0.6562	NPC322319
Remote Similarity	0.6562	NPC326651
Remote Similarity	0.6406	NPC472609
Remote Similarity	0.6406	NPC160661
Remote Similarity	0.6338	NPC315780
Remote Similarity	0.62	NPC18188
Remote Similarity	0.5873	NPC473599
Remote Similarity	0.5849	NPC35661
Remote Similarity	0.5849	NPC226265
Remote Similarity	0.5849	NPC219143
Remote Similarity	0.5818	NPC329263
Remote Similarity	0.5806	NPC293551
Remote Similarity	0.58	NPC5505
Remote Similarity	0.58	NPC1591
Remote Similarity	0.5781	NPC177191
Remote Similarity	0.5763	NPC155156
Remote Similarity	0.5763	NPC202525
Remote Similarity	0.5763	NPC200550
Remote Similarity	0.5745	NPC325909
Remote Similarity	0.5741	NPC107645
Remote Similarity	0.5735	NPC135539
Remote Similarity	0.5735	NPC78312
Remote Similarity	0.5735	NPC221764
Remote Similarity	0.5735	NPC196359
Remote Similarity	0.5714	NPC190385
Remote Similarity	0.5714	NPC93861
Remote Similarity	0.5714	NPC112224
Remote Similarity	0.5714	NPC43169
Remote Similarity	0.5714	NPC327895
Remote Similarity	0.569	NPC17244
Remote Similarity	0.5667	NPC245768
Remote Similarity	0.5667	NPC329495
Remote Similarity	0.5667	NPC189178
Remote Similarity	0.5667	NPC263065
Remote Similarity	0.566	NPC168375
Remote Similarity	0.566	NPC326992
Remote Similarity	0.566	NPC121517
Remote Similarity	0.5652	NPC107224
Remote Similarity	0.5652	NPC136014
Remote Similarity	0.5636	NPC198301
Remote Similarity	0.5625	NPC59650
Remote Similarity	0.5625	NPC170172
Remote Similarity	0.5625	NPC471421
Remote Similarity	0.5625	NPC233364
Remote Similarity	0.5614	NPC81384
Remote Similarity	0.5614	NPC181588
Remote Similarity	0.56	NPC316242

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	161.11
ALogP	-2.5189
MLogP	1.79
XLogP	-1.741
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	60.36
RO5 Violation	0