(E)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)prop-2-en-1-ol

Introduction

CAS No. :	149968-10-5	MDL No. :	MFCD09833496
Formula :	C20H16ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PITUINHIXKJYJX-UXBLZVDNSA-N
M.W :	321.80	Pubchem ID :	11782229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.39
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	4.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00166 mg/ml ; 0.00000517 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.52
Solubility :	0.000976 mg/ml ; 0.00000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000486 mg/ml ; 0.000000151 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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