3,5,5-Trimethylhexan-1-ol

Introduction

CAS No. :	3452-97-9	MDL No. :	MFCD00036138
Formula :	C9H20O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BODRLKRKPXBDBN-UHFFFAOYSA-N
M.W :	144.25	Pubchem ID :	18938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.28
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.667 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.129 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.04 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P202-P210-P201-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P403+P235-P405	UN#:	3082
Hazard Statements:	H302-H313-H315-H319-H360-H373-H401-H227	Packing Group:	Ⅲ
GHS Pictogram:

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