N-((2-Chloro-3-((phenylimino)methyl)cyclohex-2-en-1-ylidene)methyl)aniline hydrochloride

Introduction

CAS No. :	63857-00-1	MDL No. :	MFCD00191759
Formula :	C20H20Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFKQWKQWRNVXTA-JLTRPUCESA-N
M.W :	359.29	Pubchem ID :	12464452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.83
TPSA :	24.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.68
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000636 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000396 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000172 mg/ml ; 0.0000000479 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

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

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