574-66-3 Benzophenone oxime

Introduction

CAS No. :	574-66-3	MDL No. :	MFCD00051461
Formula :	C13H11NO	Boiling Point :	-
Linear Structure Formula :	C6H5C(NOH)C6H5	InChI Key :	DNYZBFWKVMKMRM-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	11324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.31
TPSA :	32.59 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.057 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0548 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00723 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H228-H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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