(E)-Methyl 4-chloro-3-methoxybut-2-enoate

Introduction

CAS No. :	110104-60-4	MDL No. :	MFCD00071562
Formula :	C6H9ClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNYMRXDQVPIONI-HWKANZROSA-N
M.W :	164.59	Pubchem ID :	6364655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.65
TPSA :	35.53 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	14.5 mg/ml ; 0.0878 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	14.5 mg/ml ; 0.0881 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	10.7 mg/ml ; 0.0652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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