NPASS drugs

Drug Information

Drug ID:	NPD4787
Drug Name:	He3235
Molecular Formula:	C21H32O2
Canonical SMILES:	C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)O
Standard InCHI:	"InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1"
Standard InCHIKey:	CKAXZOYFIHQCBN-UQOAMHMYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4787

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	122346
0.1-0.2	81030
0.2-0.3	7453
0.3-0.4	686
0.4-0.5	135
0.5-0.6	84
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6538	NPC185120
Remote Similarity	0.5833	NPC114891
Remote Similarity	0.5833	NPC118632
Remote Similarity	0.58	NPC225804
Remote Similarity	0.5714	NPC281540
Remote Similarity	0.5714	NPC159654
Remote Similarity	0.5714	NPC167995
Remote Similarity	0.5714	NPC326080
Remote Similarity	0.5714	NPC118937
Remote Similarity	0.5714	NPC92062
Remote Similarity	0.5714	NPC493040
Remote Similarity	0.56	NPC316785
Remote Similarity	0.56	NPC124893
Remote Similarity	0.56	NPC510833
Remote Similarity	0.56	NPC533457
Remote Similarity	0.56	NPC558617
Remote Similarity	0.56	NPC568870
Remote Similarity	0.56	NPC568942
Remote Similarity	0.56	NPC597615
Remote Similarity	0.5577	NPC325450
Remote Similarity	0.549	NPC320549
Remote Similarity	0.549	NPC156277
Remote Similarity	0.549	NPC326136
Remote Similarity	0.549	NPC58057
Remote Similarity	0.549	NPC151018
Remote Similarity	0.549	NPC223277
Remote Similarity	0.549	NPC513859
Remote Similarity	0.549	NPC551050
Remote Similarity	0.549	NPC608270
Remote Similarity	0.549	NPC609574
Remote Similarity	0.549	NPC611848
Remote Similarity	0.5472	NPC28170
Remote Similarity	0.5472	NPC322820
Remote Similarity	0.5472	NPC510626
Remote Similarity	0.5472	NPC546188
Remote Similarity	0.5472	NPC551984
Remote Similarity	0.5385	NPC71460
Remote Similarity	0.5385	NPC218585
Remote Similarity	0.5385	NPC185767
Remote Similarity	0.5385	NPC258026
Remote Similarity	0.5385	NPC226981
Remote Similarity	0.5385	NPC498665
Remote Similarity	0.5385	NPC504805
Remote Similarity	0.5385	NPC578468
Remote Similarity	0.5357	NPC242396
Remote Similarity	0.5357	NPC167702
Remote Similarity	0.5357	NPC239511
Remote Similarity	0.5357	NPC280026
Remote Similarity	0.5357	NPC323508
Remote Similarity	0.5357	NPC547968
Remote Similarity	0.5357	NPC608481
Remote Similarity	0.5283	NPC185785
Remote Similarity	0.5283	NPC211753
Remote Similarity	0.5283	NPC327406
Remote Similarity	0.5283	NPC327728
Remote Similarity	0.5283	NPC6120
Remote Similarity	0.5283	NPC87571
Remote Similarity	0.5283	NPC148174
Remote Similarity	0.5283	NPC131892
Remote Similarity	0.5283	NPC319293
Remote Similarity	0.5283	NPC287433
Remote Similarity	0.5283	NPC213178
Remote Similarity	0.5283	NPC271763
Remote Similarity	0.5283	NPC297837
Remote Similarity	0.5283	NPC36409
Remote Similarity	0.5283	NPC85746
Remote Similarity	0.5283	NPC514524
Remote Similarity	0.5283	NPC522996
Remote Similarity	0.5283	NPC569519
Remote Similarity	0.5283	NPC587258
Remote Similarity	0.5283	NPC604153
Remote Similarity	0.5283	NPC607944
Remote Similarity	0.5283	NPC609680
Remote Similarity	0.5185	NPC64500
Remote Similarity	0.5185	NPC254340
Remote Similarity	0.5185	NPC602630
Remote Similarity	0.5179	NPC317242
Remote Similarity	0.5179	NPC324176
Remote Similarity	0.5179	NPC493467
Remote Similarity	0.5179	NPC567663
Remote Similarity	0.5172	NPC522946
Remote Similarity	0.5172	NPC528245
Remote Similarity	0.5091	NPC174066
Remote Similarity	0.5091	NPC153942
Remote Similarity	0.5091	NPC571247

Drug Structure

NPD4787 OpenBabel08211705272D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.7224 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.9157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0527 -2.9153 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6849 -1.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5270 -1.4573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8426 -1.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3693 -1.9433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -0.4860 0.0000 C 0 0 2 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 5.8946 -3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 2 1 6 0 0 0 20 21 1 1 0 0 0 21 4 1 1 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.24
ALogP	0.743
MLogP	3.55
XLogP	4.928
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0