4''-Pentyl-[1,1':4',1''-terphenyl]-4-carbonitrile

Introduction

CAS No. :	54211-46-0	MDL No. :	MFCD00799423
Formula :	C24H23N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AITQOXOBSMXBRV-UHFFFAOYSA-N
M.W :	325.45	Pubchem ID :	104707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.22
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	7.04
Log Po/w (WLOGP) :	6.62
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	7.16
Consensus Log Po/w :	6.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000121 mg/ml ; 0.000000372 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.36
Solubility :	0.0000143 mg/ml ; 0.000000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.5
Solubility :	0.000000103 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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