tert-Butyl 4-aminophenethylcarbamate

Introduction

CAS No. :	94838-59-2	MDL No. :	MFCD05663961
Formula :	C13H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HOPALBZGTWDOTL-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	382207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.17
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.656 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.154 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0369 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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