3-Hydroxyadamantan-1-yl methacrylate

Introduction

CAS No. :	115372-36-6	MDL No. :	MFCD13152044
Formula :	C14H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOIBFPKQHULHSQ-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	11856523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.12
TPSA :	46.53 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.629 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.267 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.79 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.71

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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