N-Cyclopropyl-4-nitrobenzylamine

Introduction

CAS No. :	892579-09-8	MDL No. :	MFCD07409347
Formula :	C10H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJXSRARKJWZIOM-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	4721336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.34
TPSA :	57.85 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.785 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.234 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.28 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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