2-((((1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl)oxy)carbonyl)benzoic acid

Introduction

CAS No. :	53623-42-0	MDL No. :	MFCD00045486
Formula :	C18H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJFJPDHXAWVDSA-ZENOOKHLSA-N
M.W :	304.38	Pubchem ID :	10953367
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.83
TPSA :	63.6 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) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00418 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000166 mg/ml ; 0.000000547 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0709 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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