NPASS drugs

Drug Information

Drug ID:	NPD1151
Drug Name:	Phosphatidyl serine
Molecular Formula:	C13H24NO10P
Canonical SMILES:	CCCC(=O)O[C@@H](COP(=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC
Standard InCHI:	InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
Standard InCHIKey:	UNJJBGNPUUVVFQ-ZJUUUORDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1151

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	215
0.1-0.2	10754
0.2-0.3	14430
0.3-0.4	4653
0.4-0.5	616
0.5-0.6	186
0.6-0.7	32
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7759	NPC286989
Intermediate Similarity	0.7458	NPC93888
Intermediate Similarity	0.7458	NPC270805
Intermediate Similarity	0.7049	NPC315977
Remote Similarity	0.6833	NPC181588
Remote Similarity	0.6567	NPC112224
Remote Similarity	0.6567	NPC93861
Remote Similarity	0.6567	NPC43169
Remote Similarity	0.6567	NPC327895
Remote Similarity	0.6452	NPC327542
Remote Similarity	0.6379	NPC168375
Remote Similarity	0.6379	NPC326992
Remote Similarity	0.6379	NPC121517
Remote Similarity	0.6271	NPC226265
Remote Similarity	0.6271	NPC219143
Remote Similarity	0.6234	NPC476248
Remote Similarity	0.6184	NPC170963
Remote Similarity	0.6184	NPC33267
Remote Similarity	0.6184	NPC114640
Remote Similarity	0.6184	NPC324165
Remote Similarity	0.6184	NPC126366
Remote Similarity	0.6184	NPC169976
Remote Similarity	0.6167	NPC291186
Remote Similarity	0.6167	NPC167986
Remote Similarity	0.6143	NPC319131
Remote Similarity	0.6133	NPC224700
Remote Similarity	0.6133	NPC320663
Remote Similarity	0.6104	NPC54460
Remote Similarity	0.6094	NPC328954
Remote Similarity	0.6066	NPC325097
Remote Similarity	0.6066	NPC132307
Remote Similarity	0.6066	NPC126925
Remote Similarity	0.6061	NPC329495
Remote Similarity	0.6032	NPC136159
Remote Similarity	0.6	NPC473599
Remote Similarity	0.6	NPC125736
Remote Similarity	0.5974	NPC315199
Remote Similarity	0.5968	NPC118459
Remote Similarity	0.5968	NPC327698
Remote Similarity	0.5921	NPC314273
Remote Similarity	0.5921	NPC473985
Remote Similarity	0.5921	NPC474299
Remote Similarity	0.5921	NPC475808
Remote Similarity	0.5921	NPC474298
Remote Similarity	0.5921	NPC193280
Remote Similarity	0.5921	NPC28348
Remote Similarity	0.5902	NPC107645
Remote Similarity	0.5882	NPC2801
Remote Similarity	0.5873	NPC309658
Remote Similarity	0.5867	NPC118524
Remote Similarity	0.5857	NPC190385
Remote Similarity	0.5833	NPC53449
Remote Similarity	0.5833	NPC66043
Remote Similarity	0.5821	NPC325180
Remote Similarity	0.5821	NPC35816
Remote Similarity	0.5806	NPC320624
Remote Similarity	0.5781	NPC81384
Remote Similarity	0.575	NPC472595
Remote Similarity	0.5735	NPC321118
Remote Similarity	0.5735	NPC316889
Remote Similarity	0.5714	NPC208793
Remote Similarity	0.5714	NPC285322
Remote Similarity	0.5714	NPC329263
Remote Similarity	0.5698	NPC320936
Remote Similarity	0.5696	NPC141325
Remote Similarity	0.569	NPC21290
Remote Similarity	0.569	NPC272614
Remote Similarity	0.569	NPC116709
Remote Similarity	0.5676	NPC145658
Remote Similarity	0.5676	NPC88898
Remote Similarity	0.5676	NPC106216
Remote Similarity	0.5641	NPC476285
Remote Similarity	0.5641	NPC476291
Remote Similarity	0.5625	NPC136476
Remote Similarity	0.5625	NPC49952
Remote Similarity	0.5625	NPC138435
Remote Similarity	0.561	NPC472594
Remote Similarity	0.561	NPC330017
Remote Similarity	0.5606	NPC84636
Remote Similarity	0.5606	NPC245027
Remote Similarity	0.5606	NPC43204
Remote Similarity	0.5606	NPC62045
Remote Similarity	0.5606	NPC193989
Remote Similarity	0.5606	NPC226027
Remote Similarity	0.5606	NPC162620
Remote Similarity	0.5606	NPC174246
Remote Similarity	0.5606	NPC152451
Remote Similarity	0.5606	NPC170739

Drug Structure

NPD1151 OpenBabel08201723592D 29 28 0 0 1 0 0 0 0 0999 V2000 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 2.0000 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 -1.7321 0.0000 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 1 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 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 2.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 6 1 6 0 0 0 9 24 1 0 0 0 0 10 8 1 1 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 25 2 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00144
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164768860
KEGG Drug
PubChem CID
ChEBI	18303
CAS Number	1446756-47-3

Drug Properties

Molecular Weight	385.11
ALogP	-1.7078
MLogP	1.57
XLogP	-3.492
HDA	11
HBD	3
Rotatable Bonds	20
TPSA	181.49
RO5 Violation	2