42252-34-6 N-Ethyl-N-methylcarbamoyl Chloride

Introduction

CAS No. :	42252-34-6	MDL No. :	MFCD08061404
Formula :	C4H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZVYDRLPXWFRIS-UHFFFAOYSA-N
M.W :	121.57	Pubchem ID :	11240471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.62
TPSA :	20.31 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	7.92 mg/ml ; 0.0651 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	8.2 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	14.9 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine