Propan-2-one oxime

Introduction

CAS No. :	127-06-0	MDL No. :	MFCD00002118
Formula :	C3H7NO	Boiling Point :	-
Linear Structure Formula :	CH3(CNOH)CH3	InChI Key :	PXAJQJMDEXJWFB-UHFFFAOYSA-N
M.W :	73.09	Pubchem ID :	67180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.95
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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	31.3 mg/ml ; 0.428 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	31.9 mg/ml ; 0.436 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	67.3 mg/ml ; 0.92 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P201-P202-P210-P240-P241-P261-P272-P280-P302+P352+P312-P305+P351+P338-P310-P308+P313-P333+P313-P363-P370+P378-P405-P501	UN#:	1325
Hazard Statements:	H228-H312-H317-H318-H351	Packing Group:	Ⅱ
GHS Pictogram:

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