Diphenylmethane

Introduction

CAS No. :	101-81-5	MDL No. :	MFCD00004781
Formula :	C13H12	Boiling Point :	-
Linear Structure Formula :	(C6H5)CH2(C6H5)	InChI Key :	CZZYITDELCSZES-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	7580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.9
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	5.06
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0153 mg/ml ; 0.0000907 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0239 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.000822 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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