1-Cyclopropyl-1-(4-methoxyphenyl)methylamine

Introduction

CAS No. :	54398-65-1	MDL No. :	MFCD00044830
Formula :	C11H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVVASFZJFLBRPG-UHFFFAOYSA-N
M.W :	177.24	Pubchem ID :	2723779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.91
TPSA :	35.25 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.59 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.34 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.274 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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