4-Aminophenyl 4-aminobenzoate

Introduction

CAS No. :	20610-77-9	MDL No. :	MFCD16038468
Formula :	C13H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOCTYHIHNCOYJZ-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	15491725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.65
TPSA :	78.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.237 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0705 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0292 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P273-P280-P301+P310	UN#:	2811
Hazard Statements:	H301+H311+H331-H319-H334-H351-H410	Packing Group:	Ⅱ
GHS Pictogram:

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