9,10-Anthracenedicarbonitrile

Introduction

CAS No. :	1217-45-4	MDL No. :	MFCD00041733
Formula :	C16H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIOPPFDHKHWJIA-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	71035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.88
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0105 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00476 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000269 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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