214470-68-5|4-Chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile

Introduction

CAS No. :	214470-68-5	MDL No. :	MFCD09833974
Formula :	C14H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEGHZKYNLSIHIA-UHFFFAOYSA-N
M.W :	311.16	Pubchem ID :	11220637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.86
TPSA :	55.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0333 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0168 mg/ml ; 0.0000539 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.000256 mg/ml ; 0.000000822 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

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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