3,3-Dimethylbutan-1-ol

Introduction

CAS No. :	624-95-3	MDL No. :	MFCD00002928
Formula :	C6H14O	Boiling Point :	-
Linear Structure Formula :	HOC2H4C(CH3)3	InChI Key :	DUXCSEISVMREAX-UHFFFAOYSA-N
M.W :	102.17	Pubchem ID :	12233
Synonyms :	DMB;Neohexanol	Chemical Name :	3,3-Dimethylbutan-1-ol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.86
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	4.44 mg/ml ; 0.0434 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	2.25 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	5.76 mg/ml ; 0.0564 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine