N1-(4-Methyl-2-nitrophenyl)propane-1,3-diamine hydrochloride

Introduction

CAS No. :	848589-36-6	MDL No. :	MFCD19982465
Formula :	C10H16ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MIIBYEUDNUFALI-UHFFFAOYSA-N
M.W :	245.71	Pubchem ID :	11436521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.82
TPSA :	83.87 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.344 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0343 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.205 mg/ml ; 0.000834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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