NPASS drugs

Drug Information

Drug ID:	NPD386
Drug Name:	Terpin Hydrate
Molecular Formula:	C10H20O2.H2O
Canonical SMILES:	CC1(O)CCC(CC1)C(O)(C)C.O
Standard InCHI:	InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2
Standard InCHIKey:	JGKJMBOJWVAMIJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD386

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	138
0.1-0.2	3102
0.2-0.3	13675
0.3-0.4	7364
0.4-0.5	5104
0.5-0.6	1299
0.6-0.7	179
0.7-0.8	25
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC77550
High Similarity	1.0	NPC108441
Intermediate Similarity	0.82	NPC102336
Intermediate Similarity	0.82	NPC36002
Intermediate Similarity	0.7857	NPC328441
Intermediate Similarity	0.7826	NPC144891
Intermediate Similarity	0.7755	NPC316035
Intermediate Similarity	0.7708	NPC223468
Intermediate Similarity	0.7708	NPC176309
Intermediate Similarity	0.7708	NPC147343

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	172.15
ALogP	0.5444
MLogP	2.34
XLogP	1.577
HDA	2
HBD	2
Rotatable Bonds	6
TPSA	40.46
RO5 Violation	0