(4-Isobutoxyphenyl)methanamine acetate

Introduction

CAS No. :	955997-89-4	MDL No. :	MFCD30718115
Formula :	C13H21NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPEGFBXWSGBVDN-UHFFFAOYSA-N
M.W :	239.31	Pubchem ID :	68502503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.53
TPSA :	72.55 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	20.7 mg/ml ; 0.0866 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	53.7 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0933 mg/ml ; 0.00039 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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