1571-33-1 Phenylphosphonic Acid

Introduction

CAS No. :	1571-33-1	MDL No. :	MFCD00002136
Formula :	C6H7O3P	Boiling Point :	No data available
Linear Structure Formula :	(HO)2P(O)C6H5	InChI Key :	QLZHNIAADXEJJP-UHFFFAOYSA-N
M.W :	158.09	Pubchem ID :	15295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.12
TPSA :	67.34 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 :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.58 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.71 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.85 mg/ml ; 0.056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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