1,1-Cyclohexanediaceticacid

Introduction

CAS No. :	4355-11-7	MDL No. :	MFCD00001519
Formula :	C10H16O4	Boiling Point :	-
Linear Structure Formula :	C6H10(CH2CO2H)2	InChI Key :	YQPCHPBGAALCRT-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	78061
Synonyms :		Chemical Name :	1,1-Cyclohexanediaceticacid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.35
TPSA :	74.6 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.18 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-3.01
Solubility :	0.197 mg/ml ; 0.000985 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	16.0 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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