NPASS drugs

Drug Information

Drug ID:	NPD387
Drug Name:
Molecular Formula:	C10H20O2
Canonical SMILES:	[O-]C(=O)CCCCCC(C)(C)C
Standard InCHI:	"InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1"
Standard InCHIKey:	YPIFGDQKSSMYHQ-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD387

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	163333
0.1-0.2	46614
0.2-0.3	1552
0.3-0.4	141
0.4-0.5	31
0.5-0.6	30
0.6-0.7	29
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7143	NPC49200
Remote Similarity	0.6957	NPC305846
Remote Similarity	0.6818	NPC325397
Remote Similarity	0.6818	NPC281694
Remote Similarity	0.6818	NPC214608
Remote Similarity	0.6818	NPC320684
Remote Similarity	0.6818	NPC323458
Remote Similarity	0.6818	NPC317226
Remote Similarity	0.6818	NPC22821
Remote Similarity	0.6667	NPC323387
Remote Similarity	0.6667	NPC76899
Remote Similarity	0.6667	NPC296258
Remote Similarity	0.6667	NPC151453
Remote Similarity	0.6667	NPC154185
Remote Similarity	0.6667	NPC184924
Remote Similarity	0.6667	NPC56913
Remote Similarity	0.6667	NPC155904
Remote Similarity	0.6667	NPC209971
Remote Similarity	0.6667	NPC315459
Remote Similarity	0.6667	NPC76443
Remote Similarity	0.6667	NPC279028
Remote Similarity	0.6667	NPC208620
Remote Similarity	0.6667	NPC67462
Remote Similarity	0.6667	NPC261081
Remote Similarity	0.6667	NPC193771
Remote Similarity	0.6667	NPC301583
Remote Similarity	0.6667	NPC201182
Remote Similarity	0.6667	NPC286657
Remote Similarity	0.6667	NPC156630
Remote Similarity	0.6522	NPC332988
Remote Similarity	0.5652	NPC536295
Remote Similarity	0.5517	NPC4891
Remote Similarity	0.5517	NPC326166
Remote Similarity	0.5517	NPC159177
Remote Similarity	0.5517	NPC116003
Remote Similarity	0.5357	NPC316333
Remote Similarity	0.5357	NPC218308
Remote Similarity	0.5357	NPC91944
Remote Similarity	0.5357	NPC93076
Remote Similarity	0.5357	NPC33967
Remote Similarity	0.5357	NPC269680
Remote Similarity	0.5333	NPC136635
Remote Similarity	0.5333	NPC7106
Remote Similarity	0.5333	NPC187546
Remote Similarity	0.5333	NPC257435
Remote Similarity	0.5333	NPC316541
Remote Similarity	0.5333	NPC329112
Remote Similarity	0.5333	NPC318073
Remote Similarity	0.5333	NPC245424
Remote Similarity	0.5333	NPC56432
Remote Similarity	0.5333	NPC262968
Remote Similarity	0.5333	NPC27226
Remote Similarity	0.5217	NPC281669
Remote Similarity	0.5172	NPC123006
Remote Similarity	0.5161	NPC320212
Remote Similarity	0.5161	NPC325643
Remote Similarity	0.5161	NPC230702
Remote Similarity	0.5161	NPC21519
Remote Similarity	0.5161	NPC105036
Remote Similarity	0.5161	NPC184171

Drug Structure

External Identifiers

TTD	DIB014165
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841091
ChEBI
CAS Number

Drug Properties

Molecular Weight	171.14
ALogP	-0.1282
MLogP	2.34
XLogP	3.651
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	40.13
RO5 Violation	0