2-Aminobenzene-1,4-diol hydrochloride

Introduction

CAS No. :	32190-95-7	MDL No. :	MFCD13659348
Formula :	C6H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JVYHTZHTBQZEIV-UHFFFAOYSA-N
M.W :	161.59	Pubchem ID :	13685047
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.786 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.371 mg/ml ; 0.0023 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 :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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