Diisobutyl cyclohexane-1,2-dicarboxylate

Introduction

CAS No. :	70969-58-3	MDL No. :	MFCD30474813
Formula :	C16H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUKHPBOCBWDYMW-UHFFFAOYSA-N
M.W :	284.39	Pubchem ID :	116722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.48
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0556 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-4.99
Solubility :	0.00289 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.345 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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