4,4-Bis(α,α-dimethylbenzyl)diphenylamine

Introduction

CAS No. :	10081-67-1	MDL No. :	MFCD00337918
Formula :	C30H31N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	405.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.89
TPSA :	12.03 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 :	No
Log Kp (skin permeation) :	-2.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.6
Log Po/w (XLOGP3) :	9.06
Log Po/w (WLOGP) :	8.08
Log Po/w (MLOGP) :	6.94
Log Po/w (SILICOS-IT) :	7.56
Consensus Log Po/w :	7.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.24
Solubility :	0.00000234 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.21
Solubility :	0.000000253 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.56
Solubility :	0.0000000011 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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