(S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

Introduction

CAS No. :	142569-70-8	MDL No. :	MFCD08460100
Formula :	C29H28ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	457.99	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.98
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	6.29
Log Po/w (WLOGP) :	6.3
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	7.53
Consensus Log Po/w :	5.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0000971 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.2
Solubility :	0.000029 mg/ml ; 0.0000000633 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.84
Solubility :	0.0000000665 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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

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