3-Nitrobenzylammonium hydrochloride

Introduction

CAS No. :	26177-43-5	MDL No. :	MFCD00012858
Formula :	C7H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DLZXLCHQWOZGSE-UHFFFAOYSA-N
M.W :	188.61	Pubchem ID :	2724030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.9
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.843 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.251 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.94 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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