NPASS drugs

Drug Information

Drug ID:	NPD368
Drug Name:	Sobrerol
Molecular Formula:	C10H18O2
Canonical SMILES:	CC1=CC[C@@H](C[C@@H]1O)C(O)(C)C
Standard InCHI:	InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9-/m0/s1
Standard InCHIKey:	OMDMTHRBGUBUCO-IUCAKERBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD368

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	65
0.1-0.2	849
0.2-0.3	4802
0.3-0.4	12581
0.4-0.5	6201
0.5-0.6	4829
0.6-0.7	1335
0.7-0.8	190
0.8-0.85	26
0.85-0.9	8
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC207007
High Similarity	1.0	NPC321867
High Similarity	1.0	NPC68679
High Similarity	0.9153	NPC66020
High Similarity	0.8947	NPC251666
High Similarity	0.8947	NPC232247
High Similarity	0.873	NPC326310
High Similarity	0.8667	NPC475931
High Similarity	0.8636	NPC23954
High Similarity	0.8525	NPC99487

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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	170.13
ALogP	0.5492
MLogP	2.34
XLogP	0.761
HDA	2
HBD	2
Rotatable Bonds	6
TPSA	40.46
RO5 Violation	0