Di-p-tolylphosphine oxide

Introduction

CAS No. :	2409-61-2	MDL No. :	MFCD01445489
Formula :	C14H15OP	Boiling Point :	-
Linear Structure Formula :	(CH3C6H4)2POH	InChI Key :	ZHIPXAFNKGZMSC-UHFFFAOYSA-N
M.W :	230.24	Pubchem ID :	13357841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.09
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0446 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0425 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000446 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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