3473-63-0|Formamidine acetate

Introduction

CAS No. :	3473-63-0	MDL No. :	MFCD00012866
Formula :	C3H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	NH2CHNH·CH3COOH	InChI Key :	XPOLVIIHTDKJRY-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	160693
Synonyms :		Chemical Name :	Formamidine acetate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.72
TPSA :	87.17 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.13
Solubility :	139.0 mg/ml ; 1.34 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.38
Solubility :	43.9 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.53
Solubility :	356.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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