1,3,5-Trimethylcyclohexane

Introduction

CAS No. :	1839-63-0	MDL No. :	MFCD00042625
Formula :	C9H18	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODNRTOSCFYDTKF-UHFFFAOYSA-N
M.W :	126.24	Pubchem ID :	35364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.26
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	3.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.0896 mg/ml ; 0.00071 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0245 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.34 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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