4-tert-Butyl-N-phenylaniline

Introduction

CAS No. :	4496-49-5	MDL No. :	MFCD00443884
Formula :	C16H19N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOMXLEWVJZEVGP-UHFFFAOYSA-N
M.W :	225.33	Pubchem ID :	11447459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.26
TPSA :	12.03 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) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	4.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00357 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00164 mg/ml ; 0.00000728 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000148 mg/ml ; 0.000000656 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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