2-(3-Hydroxyadamantan-1-yl)acetic acid

Introduction

CAS No. :	17768-36-4	MDL No. :	MFCD00167797
Formula :	C12H18O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFMDWSCOQLUOCZ-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	429307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.17
TPSA :	57.53 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.1 mg/ml ; 0.00998 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.86 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	8.85 mg/ml ; 0.0421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.15

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

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