1,2-Diphenylethane

Introduction

CAS No. :	103-29-7	MDL No. :	MFCD00004796
Formula :	C14H14	Boiling Point :	-
Linear Structure Formula :	(CH2C6H5)2	InChI Key :	QWUWMCYKGHVNAV-UHFFFAOYSA-N
M.W :	182.26	Pubchem ID :	7647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.7
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00687 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.00548 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000345 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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