Carbamimidic chloride hydrochloride

Introduction

CAS No. :	29671-92-9	MDL No. :	MFCD00035527
Formula :	CH4Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUQFHOLPJJETAP-UHFFFAOYSA-N
M.W :	114.96	Pubchem ID :	3084509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.98
TPSA :	49.87 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) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	6.62 mg/ml ; 0.0576 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.14 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	89.9 mg/ml ; 0.782 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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