3,5-Dimethyladamantane-1-carboxylic acid

Introduction

CAS No. :	14670-94-1	MDL No. :	MFCD00188067
Formula :	C13H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSWOQWGHXZTDOO-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	2736224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.25
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.183 mg/ml ; 0.000879 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0507 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.602 mg/ml ; 0.00289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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