Adamantane-1,3-dicarboxylic acid

Introduction

CAS No. :	39269-10-8	MDL No. :	MFCD00167790
Formula :	C12H16O4	Boiling Point :	No data available
Linear Structure Formula :	C10H14(CO2H)2	InChI Key :	PAVQGHWQOQZQEH-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	64339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.48
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.63 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.23 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	27.0 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.19

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

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