Butyl 4-aminobenzoate

Introduction

CAS No. :	94-25-7	MDL No. :	MFCD00017112
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	H2NC6H4CO2C4H9	InChI Key :	IUWVALYLNVXWKX-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	2482
Synonyms :	Butyl 4-aminobenzoate	Chemical Name :	Butyl 4-aminobenzoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.55
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.284 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0455 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.09 mg/ml ; 0.000466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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