Diphenyl ((6-methylpyridin-2-yl)(phenylamino)methyl)phosphonate

Introduction

CAS No. :	614750-85-5	MDL No. :	MFCD18632870
Formula :	C25H23N2O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXKJPVJQTPRXRT-UHFFFAOYSA-N
M.W :	430.44	Pubchem ID :	58748142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.69
TPSA :	70.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.77
Log Po/w (WLOGP) :	6.34
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000279 mg/ml ; 0.000000648 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000417 mg/ml ; 0.0000000968 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.46
Solubility :	0.000000151 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.54

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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