Benzyldiphenylphosphine

Introduction

CAS No. :	7650-91-1	MDL No. :	MFCD00014083
Formula :	C19H17P	Boiling Point :	-
Linear Structure Formula :	(C6H5CH2P(C6H5)2)	InChI Key :	UZCPNEBHTFYJNY-UHFFFAOYSA-N
M.W :	276.31	Pubchem ID :	603920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.42
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	5.85
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00423 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00783 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000314 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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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