NPASS drugs

Drug Information

Drug ID:	NPD2978
Drug Name:	Protokylol
Molecular Formula:	C18H21NO5
Canonical SMILES:	CC(Cc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)O)O)O
Standard InCHI:	"InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3"
Standard InCHIKey:	LUMAEVHDZXIGEP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2978

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	101581
0.1-0.2	100062
0.2-0.3	9513
0.3-0.4	520
0.4-0.5	61
0.5-0.6	3
0.6-0.7	0
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	0.537	NPC483291
Remote Similarity	0.537	NPC611998
Remote Similarity	0.5246	NPC91702

Drug Structure

NPD2978 OpenBabel08211702562D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.4781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 1.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -2.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 -1.9400 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 0.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 2.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 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	331.14
ALogP	-2.0795
MLogP	2.78
XLogP	2.062
HDA	2
HBD	4
Rotatable Bonds	10
TPSA	91.18
RO5 Violation	0