1197953-49-3|(2-((2,5-Dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

Introduction

CAS No. :	1197953-49-3	MDL No. :	MFCD29477700
Formula :	C12H12Cl2N3OP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIKUAKVCJMVXCI-UHFFFAOYSA-N
M.W :	316.12	Pubchem ID :	88853985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.56
TPSA :	64.69 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 :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0249 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0173 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000187 mg/ml ; 0.000000593 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

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

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