tert-Butyl (1-(4-aminophenyl)cyclobutyl)carbamate

Introduction

CAS No. :	1259224-00-4	MDL No. :	MFCD18762015
Formula :	C15H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOYSJYBVYFILEK-UHFFFAOYSA-N
M.W :	262.35	Pubchem ID :	56924485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.55
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.325 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0965 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0213 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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