2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde

Introduction

CAS No. :	121660-37-5	MDL No. :	MFCD09032925
Formula :	C19H14FNO	Boiling Point :	-
Linear Structure Formula :	C9H4N(C6H4F)(CHO)(C3H5)	InChI Key :	-
M.W :	291.32	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.99
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00962 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.015 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.04
Solubility :	0.0000267 mg/ml ; 0.0000000916 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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