Octanohydroxamic acid

Introduction

CAS No. :	7377-03-9	MDL No. :	MFCD00143918
Formula :	C8H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGUVUPQQFXCJFC-UHFFFAOYSA-N
M.W :	159.23	Pubchem ID :	23846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.3
TPSA :	49.33 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.0 mg/ml ; 0.0693 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.03 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.24 mg/ml ; 0.00778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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