tert-Butyl (4-hydroxycyclohexyl)carbamate

Introduction

CAS No. :	224309-64-2	MDL No. :	MFCD06658349
Formula :	C11H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQARDWKWPIRJEH-UHFFFAOYSA-N
M.W :	215.29	Pubchem ID :	1514287
Synonyms :		Chemical Name :	tert-Butyl (4-hydroxycyclohexyl)carbamate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.55
TPSA :	58.56 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.67 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.818 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.29 mg/ml ; 0.0339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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

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