(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol

Introduction

CAS No. :	18680-27-8	MDL No. :	MFCD00077851
Formula :	C10H18O2	Boiling Point :	-
Linear Structure Formula :	(CH3)3C6H5(CH2)(OH)2	InChI Key :	MOILFCKRQFQVFS-OORONAJNSA-N
M.W :	170.25	Pubchem ID :	10219606
Synonyms :	(1S,2S,3R,5S)-(+)-Pinanediol	Chemical Name :	(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.06
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.14 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.44 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	13.2 mg/ml ; 0.0774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

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

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