NPASS drugs

Drug Information

Drug ID:	NPD3620
Drug Name:	2-Methoxyestradiol
Molecular Formula:	C19H26O3
Canonical SMILES:	COc1cc2c(cc1O)CCC1C2CC[C@]2(C1CC[C@@H]2O)C
Standard InCHI:	"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1"
Standard InCHIKey:	CQOQDQWUFQDJMK-WRWXEFHESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3620

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	50982
0.1-0.2	150004
0.2-0.3	10369
0.3-0.4	334
0.4-0.5	34
0.5-0.6	4
0.6-0.7	9
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC321502
High Similarity	1.0	NPC611227
High Similarity	0.8727	NPC324822
Intermediate Similarity	0.7143	NPC321402
Remote Similarity	0.678	NPC48342
Remote Similarity	0.678	NPC294638
Remote Similarity	0.678	NPC328831
Remote Similarity	0.678	NPC164649
Remote Similarity	0.678	NPC290287
Remote Similarity	0.678	NPC601860
Remote Similarity	0.678	NPC609599
Remote Similarity	0.6557	NPC252343
Remote Similarity	0.6557	NPC602434
Remote Similarity	0.5797	NPC89650
Remote Similarity	0.5714	NPC317896
Remote Similarity	0.5125	NPC327694
Remote Similarity	0.5077	NPC328504

Drug Structure

NPD3620 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.9716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8428 -1.4582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5276 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2115 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0536 -2.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 2.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 6 0 0 0 18 21 1 0 0 0 0 19 1 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB02342
ChEMBL
IUPHAR/BPS
PharmaGKB	PA13496724
KEGG Drug
PubChem CID	0
ChEBI	28955
CAS Number	362-07-2

Drug Properties

Molecular Weight	302.19
ALogP	-0.5217
MLogP	3.22
XLogP	3.991
HDA	1
HBD	2
Rotatable Bonds	5
TPSA	49.69
RO5 Violation	0