Benzhydroxamic acid

Introduction

CAS No. :	495-18-1	MDL No. :	MFCD00002109
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)C(O)NHOH	InChI Key :	VDEUYMSGMPQMIK-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	10313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.36
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	9.36 mg/ml ; 0.0682 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	19.1 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.21 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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