NPASS drugs

Drug Information

Drug ID:	NPD4265
Drug Name:
Molecular Formula:	C20H34O2
Canonical SMILES:	OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)CO)C
Standard InCHI:	"InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-"
Standard InCHIKey:	SUWYPNNPLSRNPS-UNTSEYQFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4265

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	132400
0.1-0.2	71775
0.2-0.3	5911
0.3-0.4	1303
0.4-0.5	218
0.5-0.6	70
0.6-0.7	7
0.7-0.8	13
0.8-0.85	28
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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	NPC140501
High Similarity	1.0	NPC491749
High Similarity	1.0	NPC548943
High Similarity	0.9259	NPC579807
Intermediate Similarity	0.8214	NPC575383
Intermediate Similarity	0.8148	NPC256766
Intermediate Similarity	0.8148	NPC29091
Intermediate Similarity	0.8148	NPC112945
Intermediate Similarity	0.8148	NPC190836
Intermediate Similarity	0.8148	NPC103213
Intermediate Similarity	0.8148	NPC300623
Intermediate Similarity	0.8148	NPC213538
Intermediate Similarity	0.8148	NPC55098
Intermediate Similarity	0.8148	NPC283174
Intermediate Similarity	0.8148	NPC284934
Intermediate Similarity	0.8148	NPC269823
Intermediate Similarity	0.8148	NPC39222
Intermediate Similarity	0.8148	NPC9860
Intermediate Similarity	0.8148	NPC225227
Intermediate Similarity	0.8148	NPC26062
Intermediate Similarity	0.8148	NPC505540
Intermediate Similarity	0.8148	NPC505953
Intermediate Similarity	0.8148	NPC538750
Intermediate Similarity	0.8148	NPC544463
Intermediate Similarity	0.8148	NPC566794
Intermediate Similarity	0.8148	NPC570116
Intermediate Similarity	0.8148	NPC600213
Intermediate Similarity	0.8148	NPC600999
Intermediate Similarity	0.8148	NPC602361
Intermediate Similarity	0.8148	NPC604241
Intermediate Similarity	0.8148	NPC605819
Intermediate Similarity	0.8148	NPC607742
Intermediate Similarity	0.7857	NPC496733
Intermediate Similarity	0.7667	NPC493185
Intermediate Similarity	0.7419	NPC86499
Intermediate Similarity	0.7419	NPC587305
Intermediate Similarity	0.7407	NPC182840
Intermediate Similarity	0.7407	NPC255042
Intermediate Similarity	0.7407	NPC507827
Intermediate Similarity	0.7407	NPC601217
Intermediate Similarity	0.7407	NPC603016
Intermediate Similarity	0.7143	NPC494034
Intermediate Similarity	0.7143	NPC512795
Intermediate Similarity	0.7	NPC116934
Intermediate Similarity	0.7	NPC595168
Remote Similarity	0.6774	NPC525796
Remote Similarity	0.6667	NPC520700
Remote Similarity	0.6333	NPC38752
Remote Similarity	0.6333	NPC552970
Remote Similarity	0.6	NPC604226
Remote Similarity	0.6	NPC547179
Remote Similarity	0.6	NPC584318
Remote Similarity	0.5833	NPC138935
Remote Similarity	0.5833	NPC474496
Remote Similarity	0.5833	NPC601961
Remote Similarity	0.5833	NPC531435
Remote Similarity	0.5833	NPC533750
Remote Similarity	0.5833	NPC541974
Remote Similarity	0.5833	NPC560129
Remote Similarity	0.5814	NPC546401
Remote Similarity	0.5789	NPC499072
Remote Similarity	0.5789	NPC517078
Remote Similarity	0.5789	NPC527774
Remote Similarity	0.5789	NPC551923
Remote Similarity	0.5789	NPC575007
Remote Similarity	0.5676	NPC535260
Remote Similarity	0.5556	NPC495710
Remote Similarity	0.5556	NPC533256
Remote Similarity	0.5556	NPC539531
Remote Similarity	0.5484	NPC160628
Remote Similarity	0.5484	NPC519272
Remote Similarity	0.5476	NPC268185
Remote Similarity	0.5476	NPC575806
Remote Similarity	0.5455	NPC33716
Remote Similarity	0.5455	NPC576338
Remote Similarity	0.5455	NPC590424
Remote Similarity	0.5405	NPC40492
Remote Similarity	0.5405	NPC531828
Remote Similarity	0.5385	NPC532865
Remote Similarity	0.5357	NPC123965
Remote Similarity	0.5357	NPC167072
Remote Similarity	0.5357	NPC115959
Remote Similarity	0.5357	NPC91511
Remote Similarity	0.5357	NPC202463
Remote Similarity	0.5357	NPC31479
Remote Similarity	0.5357	NPC553814
Remote Similarity	0.5357	NPC571174
Remote Similarity	0.5357	NPC604561
Remote Similarity	0.5294	NPC67761
Remote Similarity	0.5294	NPC209279
Remote Similarity	0.5294	NPC261109
Remote Similarity	0.5294	NPC194586
Remote Similarity	0.5294	NPC108494
Remote Similarity	0.5294	NPC95125
Remote Similarity	0.5294	NPC43728
Remote Similarity	0.5294	NPC51758
Remote Similarity	0.5294	NPC295056
Remote Similarity	0.5294	NPC265644
Remote Similarity	0.5294	NPC157317
Remote Similarity	0.5294	NPC277907
Remote Similarity	0.5294	NPC29929
Remote Similarity	0.5294	NPC518371
Remote Similarity	0.5294	NPC522167
Remote Similarity	0.5294	NPC530796
Remote Similarity	0.5294	NPC548920
Remote Similarity	0.5278	NPC77047
Remote Similarity	0.5263	NPC564344
Remote Similarity	0.525	NPC474495
Remote Similarity	0.525	NPC122239
Remote Similarity	0.525	NPC473672
Remote Similarity	0.5238	NPC127654
Remote Similarity	0.5238	NPC145205
Remote Similarity	0.5217	NPC593089
Remote Similarity	0.5172	NPC172421
Remote Similarity	0.5172	NPC102486
Remote Similarity	0.5172	NPC534474
Remote Similarity	0.5128	NPC523263
Remote Similarity	0.5128	NPC593185
Remote Similarity	0.5116	NPC523525
Remote Similarity	0.5116	NPC525689
Remote Similarity	0.5116	NPC532857
Remote Similarity	0.5116	NPC574295

Drug Structure

NPD4265 OpenBabel08211704332D 24 23 0 0 0 0 0 0 0 0999 V2000 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -1.7321 0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282197
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.26
ALogP	3.7134
MLogP	3.44
XLogP	4.287
HDA	2
HBD	2
Rotatable Bonds	17
TPSA	40.46
RO5 Violation	1