Bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

Introduction

CAS No. :	166412-78-8	MDL No. :	MFCD16038228
Formula :	C26H48O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HORIEOQXBKUKGQ-UHFFFAOYSA-N
M.W :	424.66	Pubchem ID :	11524680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.55
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.29
Log Po/w (XLOGP3) :	8.85
Log Po/w (WLOGP) :	7.09
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	7.52
Consensus Log Po/w :	6.75

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.0000586 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.84
Solubility :	0.0000000615 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000577 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.81

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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