Methoxydiphenylphosphine

Introduction

CAS No. :	4020-99-9	MDL No. :	MFCD00048025
Formula :	C13H13OP	Boiling Point :	-
Linear Structure Formula :	(C6H5)2P(OCH3)	InChI Key :	OAADXJFIBNEPLY-UHFFFAOYSA-N
M.W :	216.22	Pubchem ID :	77636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.02
TPSA :	22.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0642 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.122 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.0015 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.2

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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