(Z)-Methyl 2-(1-(2-chlorophenyl)-4-((3-(dimethylamino)phenyl)(methylamino)methylene)-5-oxo-4,5-dihyd

Introduction

CAS No. :	1820587-57-2	MDL No. :	MFCD28369464
Formula :	C22H23ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAGIKXDZOLBOMW-UHFFFAOYSA-N
M.W :	426.90	Pubchem ID :	135741965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.63
TPSA :	74.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00303 mg/ml ; 0.00000709 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000726 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000113 mg/ml ; 0.000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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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