106-21-8 3,7-Dimethyloctan-1-ol

Introduction

CAS No. :	106-21-8	MDL No. :	MFCD00002936
Formula :	C10H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRNCMAKCNVRZFX-UHFFFAOYSA-N
M.W :	158.28	Pubchem ID :	7792
Synonyms :		Chemical Name :	3,7-Dimethyloctan-1-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.35
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) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.298 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0273 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.421 mg/ml ; 0.00266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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