9-Mesityl-10-phenylacridin-10-ium tetrafluoroborate

Introduction

CAS No. :	1621019-96-2	MDL No. :	MFCD28411687
Formula :	C28H24BF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGNMSOXRNBFBGX-UHFFFAOYSA-N
M.W :	461.30	Pubchem ID :	74766000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.64
TPSA :	3.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.26
Log Po/w (WLOGP) :	9.84
Log Po/w (MLOGP) :	6.68
Log Po/w (SILICOS-IT) :	7.29
Consensus Log Po/w :	6.81

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.6
Solubility :	0.000000116 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.28
Solubility :	0.0000000242 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.69
Solubility :	0.0000000094 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:
Precautionary Statements:	P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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