3-(Hydroxymethyl)adamantan-1-ol

Introduction

CAS No. :	38584-37-1	MDL No. :	MFCD03105096
Formula :	C11H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FORAJDRXEYKDFJ-UHFFFAOYSA-N
M.W :	182.26	Pubchem ID :	12070475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.75
TPSA :	40.46 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.18 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.33 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.93 mg/ml ; 0.038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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