3-Hydroxyadamantane-1-carboxylic acid

Introduction

CAS No. :	42711-75-1	MDL No. :	MFCD00193929
Formula :	C11H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJJMAWPEZKYJAP-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	2736518
Synonyms :		Chemical Name :	3-Hydroxyadamantane-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.36
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.13 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	3.61 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	21.1 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.14

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

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