N-(4-Hydroxycyclohexyl)acetamide(cis- and trans- mixture)

Introduction

CAS No. :	23363-88-4	MDL No. :	MFCD06797038
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	157.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.62
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	24.8 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	25.8 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	20.5 mg/ml ; 0.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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