2,6-Diaminophenol hydrochloride

Introduction

CAS No. :	1808091-49-7	MDL No. :	MFCD29037383
Formula :	C6H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYLSWWMGOLUCAK-UHFFFAOYSA-N
M.W :	160.60	Pubchem ID :	91933719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.24
TPSA :	72.27 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 :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.95 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.23 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	14.0 mg/ml ; 0.0871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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

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