4-(tert-Butyl)aniline

Introduction

CAS No. :	769-92-6	MDL No. :	MFCD00007899
Formula :	C10H15N	Boiling Point :	-
Linear Structure Formula :	NH2C6H4C(CH3)3	InChI Key :	WRDWWAVNELMWAM-UHFFFAOYSA-N
M.W :	149.23	Pubchem ID :	69861
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.12
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.234 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.188 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0881 mg/ml ; 0.00059 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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