2-(Diphenylphosphino)benzoic acid

Introduction

CAS No. :	17261-28-8	MDL No. :	MFCD00674024
Formula :	C19H15O2P	Boiling Point :	No data available
Linear Structure Formula :	C6H4(P(C6H5)2)(COOH)	InChI Key :	UYRPRYSDOVYCOU-UHFFFAOYSA-N
M.W :	306.30	Pubchem ID :	87021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.11
TPSA :	50.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00636 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00381 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000385 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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