155742-64-6|Methyl 2-(2-chloro-1-iminoethyl)hydrazinecarboxylate

Introduction

CAS No. :	155742-64-6	MDL No. :	MFCD09840880
Formula :	C4H8ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	165.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.01
TPSA :	74.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	38.2 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.78 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	11.3 mg/ml ; 0.0682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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