NPASS drugs

Drug Information

Drug ID:	NPD7743
Drug Name:	Fulvestrant
Molecular Formula:	C32H47F5O3S
Canonical SMILES:	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2C1[C@@H]1CC[C@@H]([C@]1(CC2)C)O
Standard InCHI:	"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1"
Standard InCHIKey:	VWUXBMIQPBEWFH-LQKBAPIOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7743

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	55497
0.1-0.2	153124
0.2-0.3	3023
0.3-0.4	69
0.4-0.5	17
0.5-0.6	8
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC485859
Intermediate Similarity	0.8077	NPC611420
Remote Similarity	0.5325	NPC48342
Remote Similarity	0.5325	NPC294638
Remote Similarity	0.5325	NPC328831
Remote Similarity	0.5325	NPC164649
Remote Similarity	0.5325	NPC290287
Remote Similarity	0.5325	NPC601860
Remote Similarity	0.5325	NPC609599
Remote Similarity	0.5195	NPC328504

Drug Structure

NPD7743 OpenBabel08211712032D 43 46 0 0 1 0 0 0 0 0999 V2000 1.3495 -6.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 6.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -4.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -4.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -5.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 6.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -5.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 5.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5409 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -4.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9428 -4.3478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0083 -5.6568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8088 -3.8478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9428 -5.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2534 7.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 8.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 8.5182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 7.6522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 9.0182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 9.0182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 7.6522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -2.3478 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 -1.6553 5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 4.6522 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1389 -1.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 17 30 1 0 0 0 0 18 41 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 10 1 6 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 15 1 1 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 28 30 1 6 0 0 0 28 39 1 0 0 0 0 30 1 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000319
DrugBank	DB00947
ChEMBL	CHEMBL1712246
IUPHAR/BPS
PharmaGKB	PA164747170
KEGG Drug	D01161
PubChem CID	0
ChEBI	31638
CAS Number	129453-61-8

Drug Properties

Molecular Weight	606.32
ALogP	-1.7457
MLogP	3.99
XLogP	10.614
HDA	2
HBD	2
Rotatable Bonds	23
TPSA	76.74
RO5 Violation	2