NPASS drugs

Drug Information

Drug ID:	NPD1152
Drug Name:	Adelmidrol
Molecular Formula:	C13H26N2O4
Canonical SMILES:	OCCN=C(CCCCCCCC(=NCCO)O)O
Standard InCHI:	InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
Standard InCHIKey:	PAHZPHDAJQIETD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1152

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	27
0.1-0.2	12800
0.2-0.3	12823
0.3-0.4	4238
0.4-0.5	741
0.5-0.6	192
0.6-0.7	59
0.7-0.8	8
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8889	NPC319709
High Similarity	0.8889	NPC289484
Intermediate Similarity	0.7778	NPC241279
Intermediate Similarity	0.75	NPC270041
Intermediate Similarity	0.7255	NPC319110
Intermediate Similarity	0.7255	NPC329181
Intermediate Similarity	0.7069	NPC145627
Intermediate Similarity	0.7018	NPC325550
Intermediate Similarity	0.7018	NPC326524
Intermediate Similarity	0.7018	NPC329003
Remote Similarity	0.6889	NPC277333
Remote Similarity	0.6842	NPC321030
Remote Similarity	0.6667	NPC474298
Remote Similarity	0.6667	NPC475808
Remote Similarity	0.6667	NPC473985
Remote Similarity	0.6667	NPC137327
Remote Similarity	0.6667	NPC474299
Remote Similarity	0.6667	NPC28348
Remote Similarity	0.6596	NPC31557
Remote Similarity	0.6596	NPC28394
Remote Similarity	0.6508	NPC195165
Remote Similarity	0.6415	NPC80350
Remote Similarity	0.6383	NPC111686
Remote Similarity	0.6379	NPC472578
Remote Similarity	0.6364	NPC152759
Remote Similarity	0.6364	NPC474322
Remote Similarity	0.6364	NPC12231
Remote Similarity	0.6333	NPC477644
Remote Similarity	0.6316	NPC242930
Remote Similarity	0.6279	NPC236797
Remote Similarity	0.6279	NPC163556
Remote Similarity	0.6279	NPC112242
Remote Similarity	0.6279	NPC147096
Remote Similarity	0.6279	NPC225783
Remote Similarity	0.6279	NPC185041
Remote Similarity	0.6279	NPC24506
Remote Similarity	0.6226	NPC29222
Remote Similarity	0.6226	NPC121062
Remote Similarity	0.6226	NPC180402
Remote Similarity	0.6226	NPC87359
Remote Similarity	0.6226	NPC96966
Remote Similarity	0.6212	NPC477200
Remote Similarity	0.619	NPC470108
Remote Similarity	0.619	NPC474402
Remote Similarity	0.614	NPC471917
Remote Similarity	0.6136	NPC267243
Remote Similarity	0.6136	NPC126915
Remote Similarity	0.6094	NPC470109
Remote Similarity	0.6071	NPC123814
Remote Similarity	0.6061	NPC477642
Remote Similarity	0.6061	NPC291196
Remote Similarity	0.6061	NPC103712
Remote Similarity	0.6029	NPC43219
Remote Similarity	0.6	NPC291158
Remote Similarity	0.6	NPC476537
Remote Similarity	0.6	NPC185538
Remote Similarity	0.6	NPC66124
Remote Similarity	0.6	NPC216415
Remote Similarity	0.6	NPC272998
Remote Similarity	0.6	NPC139131
Remote Similarity	0.6	NPC193062
Remote Similarity	0.6	NPC1748
Remote Similarity	0.6	NPC321394
Remote Similarity	0.6	NPC72324
Remote Similarity	0.6	NPC205141
Remote Similarity	0.6	NPC319034
Remote Similarity	0.6	NPC181516
Remote Similarity	0.6	NPC326283
Remote Similarity	0.6	NPC470110
Remote Similarity	0.5957	NPC474914
Remote Similarity	0.5957	NPC474392
Remote Similarity	0.5942	NPC288086
Remote Similarity	0.5942	NPC86064
Remote Similarity	0.5882	NPC477641
Remote Similarity	0.5882	NPC320865
Remote Similarity	0.5882	NPC477643
Remote Similarity	0.5873	NPC316674
Remote Similarity	0.5862	NPC470666
Remote Similarity	0.5857	NPC264417
Remote Similarity	0.5857	NPC217095
Remote Similarity	0.5833	NPC74352
Remote Similarity	0.5833	NPC150560
Remote Similarity	0.5833	NPC25237
Remote Similarity	0.5814	NPC279895
Remote Similarity	0.5789	NPC473872
Remote Similarity	0.5778	NPC95174
Remote Similarity	0.5778	NPC122962
Remote Similarity	0.5769	NPC326521
Remote Similarity	0.5745	NPC97967
Remote Similarity	0.5738	NPC233364
Remote Similarity	0.5738	NPC320598
Remote Similarity	0.5738	NPC471421
Remote Similarity	0.5738	NPC254541
Remote Similarity	0.5714	NPC327239
Remote Similarity	0.5714	NPC224624
Remote Similarity	0.5694	NPC316242
Remote Similarity	0.5667	NPC8979
Remote Similarity	0.5652	NPC474403
Remote Similarity	0.5645	NPC319131
Remote Similarity	0.5645	NPC474627
Remote Similarity	0.5645	NPC328786
Remote Similarity	0.5645	NPC201338
Remote Similarity	0.5625	NPC145658
Remote Similarity	0.5616	NPC473984
Remote Similarity	0.5616	NPC478017
Remote Similarity	0.5616	NPC315131
Remote Similarity	0.5616	NPC315535
Remote Similarity	0.56	NPC471282
Remote Similarity	0.56	NPC82799

Drug Structure

NPD1152 OpenBabel08201723592D 23 22 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 6.0622 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 6.9282 2.0000 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 8.6603 -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 9.5263 0.5000 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 7.7942 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 7.7942 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -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 8.6603 2.0000 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 11.2583 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 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 2 1 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 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 3 0 0 0 12 18 1 0 0 0 0 13 15 2 3 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	274.19
ALogP	-2.8562
MLogP	2.23
XLogP	0.711
HDA	6
HBD	4
Rotatable Bonds	16
TPSA	105.64
RO5 Violation	1