5,6-Dihydroxyindole

Introduction

CAS No. :	3131-52-0	MDL No. :	MFCD00798933
Formula :	C8H7NO2	Boiling Point :	-
Linear Structure Formula :	HNC8H4(OH)2	InChI Key :	SGNZYJXNUURYCH-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	114683
Synonyms :	Dopamine lutine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.34
TPSA :	56.25 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.91 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.12 mg/ml ; 0.00753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.15 mg/ml ; 0.00769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P391-P501	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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