6313-33-3|Formimidamide hydrochloride

Introduction

CAS No. :	6313-33-3	MDL No. :	MFCD00012865
Formula :	CH5ClN2	Boiling Point :	-
Linear Structure Formula :	[HC(NH2)2]Cl	InChI Key :	NMVVJCLUYUWBSZ-UHFFFAOYSA-N
M.W :	80.52	Pubchem ID :	10313058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	4
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 :	20.18
TPSA :	49.87 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	34.8 mg/ml ; 0.432 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	18.4 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.62
Solubility :	336.0 mg/ml ; 4.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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