tert-Butyl cyclohexyl(3-hydroxypropyl)carbamate

Introduction

CAS No. :	266690-55-5	MDL No. :	MFCD09037944
Formula :	C14H27NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYUODDDPZDWKFV-UHFFFAOYSA-N
M.W :	257.37	Pubchem ID :	22397310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.07
TPSA :	49.77 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.639 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.134 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.64 mg/ml ; 0.00637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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