917342-29-1|tert-Butyl (trans-4-(2-hydroxyethyl)cyclohexyl)carbamate

Introduction

CAS No. :	917342-29-1	MDL No. :	MFCD03844626
Formula :	C13H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTNFSGIXLVLQNK-UHFFFAOYSA-N
M.W :	243.34	Pubchem ID :	24720929
Synonyms :		Chemical Name :	tert-Butyl (trans-4-(2-hydroxyethyl)cyclohexyl)carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.17
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.23 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.248 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.28 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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