5931-53-3 Diphenyl(o-tolyl)phosphine

Introduction

CAS No. :	5931-53-3	MDL No. :	MFCD00008515
Formula :	C19H17P	Boiling Point :	-
Linear Structure Formula :	(C6H5)2P(C6H4CH3)	InChI Key :	MLBZLJCMHFCTQM-UHFFFAOYSA-N
M.W :	276.31	Pubchem ID :	80040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.11
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	5.99
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00195 mg/ml ; 0.00000704 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.0028 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000327 mg/ml ; 0.0000000118 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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