Dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

Introduction

CAS No. :	792-74-5	MDL No. :	MFCD00017201
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	CH3CO2C6H4C6H4CO2CH3	InChI Key :	BKRIRZXWWALTPU-UHFFFAOYSA-N
M.W :	270.28	Pubchem ID :	13099
Synonyms :	Biphenyl dimethyl dicarboxylate	Chemical Name :	Dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.44
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0228 mg/ml ; 0.0000843 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00562 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00231 mg/ml ; 0.00000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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