Methyldiphenylphosphine

Introduction

CAS No. :	1486-28-8	MDL No. :	MFCD00008508
Formula :	C13H13P	Boiling Point :	-
Linear Structure Formula :	(H3C)P(C6H5)2	InChI Key :	UJNZOIKQAUQOCN-UHFFFAOYSA-N
M.W :	200.22	Pubchem ID :	73879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.94
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0131 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0151 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.000768 mg/ml ; 0.00000384 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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