121706-21-6 Tetrakis(4-cyanophenyl)methane

Introduction

CAS No. :	121706-21-6	MDL No. :	MFCD29049230
Formula :	C29H16N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	420.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.03
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.61
TPSA :	95.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	5.84
Log Po/w (WLOGP) :	5.56
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.4
Solubility :	0.000167 mg/ml ; 0.000000398 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.0000103 mg/ml ; 0.0000000246 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.24
Solubility :	0.0000000239 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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