NPASS drugs

Drug Information

Drug ID:	NPD6893
Drug Name:
Molecular Formula:	C27H38F6O3
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C(F)(F)F)(C(F)(F)F)O)C)C)/C1
Standard InCHI:	"InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1"
Standard InCHIKey:	XPYGGHVSFMUHLH-UUSULHAXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6893

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	114663
0.1-0.2	90445
0.2-0.3	6341
0.3-0.4	240
0.4-0.5	29
0.5-0.6	10
0.6-0.7	5
0.7-0.8	3
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8448	NPC63893
Intermediate Similarity	0.8448	NPC324772
Intermediate Similarity	0.8448	NPC611865
Intermediate Similarity	0.7419	NPC320548
Intermediate Similarity	0.7344	NPC23466
Intermediate Similarity	0.7143	NPC320525
Remote Similarity	0.6716	NPC324848
Remote Similarity	0.6615	NPC316856
Remote Similarity	0.6615	NPC607632
Remote Similarity	0.6308	NPC27395
Remote Similarity	0.6308	NPC611888
Remote Similarity	0.5758	NPC269877
Remote Similarity	0.5758	NPC491268
Remote Similarity	0.5758	NPC611772
Remote Similarity	0.5735	NPC561755
Remote Similarity	0.5588	NPC315261
Remote Similarity	0.5588	NPC270931
Remote Similarity	0.5588	NPC490061
Remote Similarity	0.5588	NPC562336
Remote Similarity	0.5211	NPC490688
Remote Similarity	0.5068	NPC328248

Drug Structure

NPD6893 OpenBabel08211710072D 39 41 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 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 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 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 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 1.5588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 0.6077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 1.4848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -1.0396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.3486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 1 1 1 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 20 34 1 6 0 0 0 21 24 1 1 0 0 0 22 24 1 1 0 0 0 23 35 1 1 0 0 0 24 3 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001360
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282190
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.27
ALogP	2.0719
MLogP	3.44
XLogP	8.749
HDA	3
HBD	3
Rotatable Bonds	19
TPSA	60.69
RO5 Violation	1