tert-Butyl (3-(3-aminopyridin-4-yl)-5-methylcyclohexyl)carbamate

Introduction

CAS No. :	1824388-23-9	MDL No. :	MFCD24544027
Formula :	C17H27N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJNVTEQPYTYYLD-UHFFFAOYSA-N
M.W :	305.42	Pubchem ID :	72238247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.88
TPSA :	77.24 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.127 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0243 mg/ml ; 0.0000795 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.033 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.54

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

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