(E)-2-Butenoyl chloride

Introduction

CAS No. :	625-35-4	MDL No. :	MFCD00000734
Formula :	C4H5ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJUIDDKTATZJFE-NSCUHMNNSA-N
M.W :	104.53	Pubchem ID :	643131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.86
TPSA :	17.07 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	3.88 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	2.81 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	14.8 mg/ml ; 0.141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H225-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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