Propionimidamide

Introduction

CAS No. :	39800-84-5	MDL No. :	MFCD00939262
Formula :	C3H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNFWGDKKNWGGJY-UHFFFAOYSA-N
M.W :	72.11	Pubchem ID :	415117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
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 :	22.83
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	67.0 mg/ml ; 0.929 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	37.2 mg/ml ; 0.516 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	39.0 mg/ml ; 0.541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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