25761-72-2 Diallylcarbamic chloride

Introduction

CAS No. :	25761-72-2	MDL No. :	MFCD02093718
Formula :	C7H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGQPJLWKFQNTOZ-UHFFFAOYSA-N
M.W :	159.61	Pubchem ID :	3449313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.1
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.51 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.19 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.4 mg/ml ; 0.0338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501	UN#:	1760
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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