4'-Propoxy-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	52709-86-1	MDL No. :	MFCD00183206
Formula :	C16H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RZCQJZFWJZHMPK-UHFFFAOYSA-N
M.W :	237.30	Pubchem ID :	104291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.7
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0171 mg/ml ; 0.000072 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.007 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.00027 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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