1073-65-0 Pyrimidine-4-carbaldehyde oxime

Introduction

CAS No. :	1073-65-0	MDL No. :	N/A
Formula :	C5H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUVYLIOTFMFXOB-FPYGCLRLSA-N
M.W :	123.11	Pubchem ID :	135716864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.41
TPSA :	58.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-1.12
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	7.87 mg/ml ; 0.0639 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	11.1 mg/ml ; 0.0898 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	9.23 mg/ml ; 0.075 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P201-P202-P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H312-H317-H318-H351	Packing Group:	Ⅲ
GHS Pictogram:

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