4,5-Dimethoxybenzene-1,2-diamine

Introduction

CAS No. :	27841-33-4	MDL No. :	MFCD00462577
Formula :	C8H12N2O2	Boiling Point :	-
Linear Structure Formula :	C6H2(NH2)2(OCH3)2	InChI Key :	SKIUVOVOIJBJPN-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	152939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.23
TPSA :	70.5 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.26 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.85 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.99 mg/ml ; 0.0118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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