4-Hydroxybenzaldehyde oxime

Introduction

CAS No. :	699-06-9	MDL No. :	MFCD00019964
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJEARAFLOCEYHX-VMPITWQZSA-N
M.W :	137.14	Pubchem ID :	135408704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.85
TPSA :	52.82 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.2 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.704 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	6.72 mg/ml ; 0.049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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