tert-Butyl (trans-4-(aminomethyl)cyclohexyl)carbamate

Introduction

CAS No. :	177583-27-6	MDL No. :	MFCD01861810
Formula :	C12H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	C4H9OOCNHC6H10CH2NH2	InChI Key :	NVQFOBONHIXDOC-UHFFFAOYSA-N
M.W :	228.33	Pubchem ID :	2756045
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.91
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.03 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-2.47
Solubility :	0.775 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.85 mg/ml ; 0.00811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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

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