1,3-Dimethyladamantane

Introduction

CAS No. :	702-79-4	MDL No. :	MFCD00074755
Formula :	C12H20	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWNOIUTVJRWADX-UHFFFAOYSA-N
M.W :	164.29	Pubchem ID :	12800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	52.94
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) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.028 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.00742 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.193 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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