1-(4-(tert-Butyl)phenyl)ethan-1-amine hydrochloride

Introduction

CAS No. :	91552-71-5	MDL No. :	MFCD09759190
Formula :	C12H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQCMEXXHUOHNLP-UHFFFAOYSA-N
M.W :	213.75	Pubchem ID :	45156278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.16
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0479 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0278 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0445 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.5

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

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