Ethyl carbamimidate hydrochloride

Introduction

CAS No. :	31407-74-6	MDL No. :	MFCD07438010
Formula :	C3H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVHBMXJAQHVCSA-UHFFFAOYSA-N
M.W :	124.57	Pubchem ID :	12298735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.45
TPSA :	69.11 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.65
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-3.42
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-2.28
Consensus Log Po/w :	-1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	25.4 mg/ml ; 0.204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	7.15 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.04
Solubility :	138.0 mg/ml ; 1.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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