NPASS drugs

Drug Information

Drug ID:	NPD3272
Drug Name:	Butoconazole Nitrate
Molecular Formula:	C19H17Cl3N2S.HNO3
Canonical SMILES:	Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1.ON(=O)=O
Standard InCHI:	InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Standard InCHIKey:	ZHPWRQIPPNZNML-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3272

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	974
0.1-0.2	10985
0.2-0.3	13415
0.3-0.4	3960
0.4-0.5	1367
0.5-0.6	180
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6414	NPC469308
Remote Similarity	0.6284	NPC475920
Remote Similarity	0.6263	NPC471609
Remote Similarity	0.6203	NPC317054
Remote Similarity	0.618	NPC469975
Remote Similarity	0.6158	NPC282531
Remote Similarity	0.6099	NPC477591
Remote Similarity	0.6069	NPC315348
Remote Similarity	0.6069	NPC32002
Remote Similarity	0.5911	NPC471614
Remote Similarity	0.5833	NPC114209
Remote Similarity	0.5775	NPC470203
Remote Similarity	0.5722	NPC470204
Remote Similarity	0.5707	NPC91895
Remote Similarity	0.5668	NPC300238
Remote Similarity	0.5645	NPC476464
Remote Similarity	0.5606	NPC161143

Drug Structure

NPD3272 OpenBabel08211703112D 30 31 0 0 1 0 0 0 0 0999 V2000 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -6.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -6.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 27 30 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	410.02
ALogP	2.5723
MLogP	2.89
XLogP	6.382
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	43.12
RO5 Violation	1