(E)-3-(2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)acrylonitrile

Introduction

CAS No. :	256431-72-8	MDL No. :	MFCD11042688
Formula :	C21H15FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFDPBLWCXIOOLM-HWKANZROSA-N
M.W :	314.36	Pubchem ID :	9948752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.25
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00309 mg/ml ; 0.00000983 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.0023 mg/ml ; 0.0000073 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000175 mg/ml ; 0.0000000557 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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