Adamantan-1-ol

Introduction

CAS No. :	768-95-6	MDL No. :	MFCD00074729
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLLNJDMHDJRNFK-UHFFFAOYSA-N
M.W :	152.23	Pubchem ID :	64152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.04
TPSA :	20.23 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.12 mg/ml ; 0.00738 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	0.968 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.74 mg/ml ; 0.0443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P264-P280-P370+P378-P337+P313	UN#:	1325
Hazard Statements:	H315-H319-H335-H228	Packing Group:	Ⅲ
GHS Pictogram:

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