1-(4-Nitrophenyl)guanidine nitrate

Introduction

CAS No. :	142992-72-1	MDL No. :	MFCD25958968
Formula :	C7H9N5O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REOYYGKJQOLCPZ-UHFFFAOYSA-N
M.W :	243.18	Pubchem ID :	78358277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	61.82
TPSA :	173.77 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-1.79
Consensus Log Po/w :	-0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.33 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00609 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	6.65 mg/ml ; 0.0274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	5.1
Precautionary Statements:	P501-P270-P220-P210-P221-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330	UN#:	1479
Hazard Statements:	H302-H315-H319-H272	Packing Group:	Ⅲ
GHS Pictogram:

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