NPASS drugs

Drug Information

Drug ID:	NPD6400
Drug Name:
Molecular Formula:	C25H36O5
Canonical SMILES:	C/C(=CCCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C
Standard InCHI:	"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24?/m1/s1"
Standard InCHIKey:	FGJIDQWRRLDGDB-KREAIKSFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6400

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	75456
0.1-0.2	123974
0.2-0.3	11929
0.3-0.4	279
0.4-0.5	56
0.5-0.6	27
0.6-0.7	6
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
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	NPC126518
High Similarity	1.0	NPC548833
Intermediate Similarity	0.7895	NPC558398
Intermediate Similarity	0.717	NPC473756
Intermediate Similarity	0.717	NPC589036
Intermediate Similarity	0.7097	NPC163606
Intermediate Similarity	0.7097	NPC521552
Intermediate Similarity	0.7097	NPC529656
Intermediate Similarity	0.7097	NPC541127
Remote Similarity	0.6875	NPC515792
Remote Similarity	0.6721	NPC524706
Remote Similarity	0.6721	NPC565474
Remote Similarity	0.623	NPC232713
Remote Similarity	0.623	NPC209135
Remote Similarity	0.619	NPC576498
Remote Similarity	0.5968	NPC471298
Remote Similarity	0.5968	NPC528002
Remote Similarity	0.5873	NPC323251
Remote Similarity	0.5873	NPC571617
Remote Similarity	0.5846	NPC34874
Remote Similarity	0.5846	NPC63120
Remote Similarity	0.5846	NPC496815
Remote Similarity	0.5781	NPC474865
Remote Similarity	0.5714	NPC211892
Remote Similarity	0.5714	NPC324170
Remote Similarity	0.5714	NPC539868
Remote Similarity	0.5625	NPC471301
Remote Similarity	0.5625	NPC497731
Remote Similarity	0.5625	NPC520864
Remote Similarity	0.5455	NPC222244
Remote Similarity	0.5455	NPC16349
Remote Similarity	0.5441	NPC474816
Remote Similarity	0.5441	NPC524449
Remote Similarity	0.541	NPC474860
Remote Similarity	0.541	NPC573019
Remote Similarity	0.5323	NPC471297
Remote Similarity	0.5294	NPC586723
Remote Similarity	0.5217	NPC584947
Remote Similarity	0.5172	NPC586694
Remote Similarity	0.5167	NPC521800
Remote Similarity	0.5152	NPC489320
Remote Similarity	0.5152	NPC564887

Drug Structure

NPD6400 OpenBabel08211709092D 32 34 0 0 1 0 0 0 0 0999 V2000 6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 6.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 4.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 19 1 6 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 30 1 0 0 0 0 23 27 1 1 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283542
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.26
ALogP	2.5681
MLogP	3.66
XLogP	4.415
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	75.99
RO5 Violation	0