4942-47-6|2-(Adamantan-1-yl)acetic acid

Introduction

CAS No. :	4942-47-6	MDL No. :	MFCD00074728
Formula :	C12H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AOTQGWFNFTVXNQ-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	123221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.97
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.236 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0451 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.63 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

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

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