2-Amino-4-tert-butylphenol

Introduction

CAS No. :	1199-46-8	MDL No. :	MFCD00007698
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	C6H3OH(NH2)(C4H9)	InChI Key :	RPJUVNYXHUCRMG-UHFFFAOYSA-N
M.W :	165.23	Pubchem ID :	70982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.14
TPSA :	46.25 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.312 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.136 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.357 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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