41122-71-8 4'-Heptyl-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	41122-71-8	MDL No. :	MFCD00074915
Formula :	C20H23N	Boiling Point :	No data available
Linear Structure Formula :	H(CH2)7C6H4C6H4CN	InChI Key :	ZGOWXOZNUNZPAV-UHFFFAOYSA-N
M.W :	277.40	Pubchem ID :	170468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.4
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
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) :	-3.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	6.38
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	4.71
Log Po/w (SILICOS-IT) :	6.26
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.0008 mg/ml ; 0.00000288 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0000591 mg/ml ; 0.000000213 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000426 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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