P,P-Diphenylphosphinic amide

Introduction

CAS No. :	5994-87-6	MDL No. :	MFCD00014766
Formula :	C12H12NOP	Boiling Point :	-
Linear Structure Formula :	(C6H5)2P(O)NH2	InChI Key :	RIGIWEGXTTUCIQ-UHFFFAOYSA-N
M.W :	217.20	Pubchem ID :	853560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.52
TPSA :	52.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.27 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	13.3 mg/ml ; 0.0614 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00571 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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