1-Methyladamantane

Introduction

CAS No. :	768-91-2	MDL No. :	MFCD00216215
Formula :	C11H18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZUCFTVAWGRMTQ-UHFFFAOYSA-N
M.W :	150.26	Pubchem ID :	136607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.58

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0558 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0176 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.729 mg/ml ; 0.00485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine