2-Ethyl-3-methylbutan-1-ol

Introduction

CAS No. :	32444-34-1	MDL No. :	MFCD00089635
Formula :	C7H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXFFPTMSBXBVLZ-UHFFFAOYSA-N
M.W :	116.20	Pubchem ID :	298856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.92
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	2.69 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	0.984 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	5.57 mg/ml ; 0.048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1987
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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