N-Cyclopropyl-4-aminobenzylamine

Introduction

CAS No. :	1082768-71-5	MDL No. :	MFCD11223484
Formula :	C10H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQSPJDFQWLYSMD-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	51978634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.92
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.89 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.53 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.134 mg/ml ; 0.000824 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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