Anthracene-2,6-diamine

Introduction

CAS No. :	46710-42-3	MDL No. :	MFCD24646590
Formula :	C14H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXOSWMZHKZFJHD-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	14730375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.26
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0922 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.12 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00191 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 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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