NPASS drugs

Drug Information

Drug ID:	NPD2750
Drug Name:	Bicalutamide
Molecular Formula:	C18H14F4N2O4S
Canonical SMILES:	N#Cc1ccc(cc1C(F)(F)F)N=C(C(CS(=O)(=O)c1ccc(cc1)F)(O)C)O
Standard InCHI:	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
Standard InCHIKey:	LKJPYSCBVHEWIU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2750

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	178
0.1-0.2	2248
0.2-0.3	11348
0.3-0.4	13398
0.4-0.5	3489
0.5-0.6	226
0.6-0.7	3
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	0.609	NPC328590
Remote Similarity	0.6051	NPC473417
Remote Similarity	0.6045	NPC78154
Remote Similarity	0.5941	NPC322283
Remote Similarity	0.5933	NPC147957
Remote Similarity	0.5917	NPC321617
Remote Similarity	0.5904	NPC478040
Remote Similarity	0.5886	NPC197680
Remote Similarity	0.5886	NPC259098
Remote Similarity	0.5886	NPC101372
Remote Similarity	0.5866	NPC288430
Remote Similarity	0.5843	NPC473429
Remote Similarity	0.5839	NPC108800
Remote Similarity	0.5809	NPC191444
Remote Similarity	0.58	NPC205652
Remote Similarity	0.5758	NPC15839
Remote Similarity	0.5753	NPC434
Remote Similarity	0.5741	NPC130655
Remote Similarity	0.574	NPC313850
Remote Similarity	0.5735	NPC176858
Remote Similarity	0.5704	NPC323726
Remote Similarity	0.5696	NPC474926
Remote Similarity	0.5695	NPC470550
Remote Similarity	0.5694	NPC178681
Remote Similarity	0.5683	NPC476483
Remote Similarity	0.5625	NPC94167
Remote Similarity	0.5625	NPC172937
Remote Similarity	0.561	NPC313352
Remote Similarity	0.5606	NPC307456

Drug Structure

NPD2750 OpenBabel08211702552D 31 32 0 0 1 0 0 0 0 0999 V2000 -0.6340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9641 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5622 1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 23 3 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 13 24 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 3 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000092
DrugBank	DB01128
ChEMBL	CHEMBL409
IUPHAR/BPS	2863
PharmaGKB	PA164746255
KEGG Drug	D00961
PubChem CID	2375
ChEBI	91617
CAS Number	90357-06-5

Drug Properties

Molecular Weight	430.06
ALogP	0.8116
MLogP	2.23
XLogP	3.893
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	119.13
RO5 Violation	0