27143-07-3 Ethyl 2-chloro-2-(2-(4-methoxyphenyl)hydrazono)acetate

Introduction

CAS No. :	27143-07-3	MDL No. :	MFCD02852962
Formula :	C11H13ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	256.69	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.43
TPSA :	59.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0339 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-5.06
Solubility :	0.00221 mg/ml ; 0.00000863 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0435 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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