(2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)methanol

Introduction

CAS No. :	121660-11-5	MDL No. :	MFCD09032924
Formula :	C19H16FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIZDBNPUFMDGFZ-UHFFFAOYSA-N
M.W :	293.34	Pubchem ID :	9817555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.73
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0156 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0298 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000354 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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