Phenylphosphinic acid

Introduction

CAS No. :	1779-48-2	MDL No. :	MFCD00002131
Formula :	C6H7O2P	Boiling Point :	No data available
Linear Structure Formula :	HOP(O)(H)C6H5	InChI Key :	KNQVWTDLQQGKSV-UHFFFAOYSA-O
M.W :	142.09	Pubchem ID :	6327116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.3
TPSA :	60.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	5.41 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.57 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.18 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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