NPASS drugs

Drug Information

Drug ID:	NPD3766
Drug Name:	Sertaconazole Nitrate
Molecular Formula:	C20H15Cl3N2OS.HNO3
Canonical SMILES:	Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1csc2c1cccc2Cl.ON(=O)=O
Standard InCHI:	InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)
Standard InCHIKey:	HAAITRDZHUANGT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3766

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	559
0.1-0.2	4370
0.2-0.3	10476
0.3-0.4	12689
0.4-0.5	2620
0.5-0.6	175
0.6-0.7	1
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	0.6835	NPC471614
Remote Similarity	0.5983	NPC54537
Remote Similarity	0.5913	NPC39092
Remote Similarity	0.589	NPC242923
Remote Similarity	0.5866	NPC228206
Remote Similarity	0.5767	NPC475920
Remote Similarity	0.5741	NPC150447
Remote Similarity	0.572	NPC308906
Remote Similarity	0.5703	NPC477805
Remote Similarity	0.5703	NPC477806
Remote Similarity	0.5703	NPC477795
Remote Similarity	0.5703	NPC477796
Remote Similarity	0.567	NPC284678
Remote Similarity	0.5652	NPC280638
Remote Similarity	0.5641	NPC469308
Remote Similarity	0.5625	NPC161143
Remote Similarity	0.5618	NPC160666
Remote Similarity	0.5609	NPC198673

Drug Structure

NPD3766 OpenBabel08211704332D 32 34 0 0 1 0 0 0 0 0999 V2000 1.5292 -3.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -3.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1473 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -5.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -0.7976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.7024 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 15 1 0 0 0 0 3 17 2 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 29 32 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	436.00
ALogP	2.6554
MLogP	2.89
XLogP	5.17
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	55.29
RO5 Violation	1