4-Aminobenzene-1,3-diol hydrochloride

Introduction

CAS No. :	34781-86-7	MDL No. :	MFCD00012963
Formula :	C6H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLJMPRKYLLJAEB-UHFFFAOYSA-N
M.W :	161.59	Pubchem ID :	13408822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.86
TPSA :	66.48 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 :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.07 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.613 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	23.1 mg/ml ; 0.143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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