rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

Introduction

CAS No. :	124-76-5	MDL No. :	MFCD00074821
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	154.25	Pubchem ID :	-
Synonyms :	(±)-Isoborneol;Isobornyl Alcohol;NSC 26350;DL-Isoborneol	Chemical Name :	rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

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 :	46.6
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.477 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.245 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.92 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352	UN#:	1325
Hazard Statements:	H228-H315	Packing Group:	Ⅱ
GHS Pictogram:

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