10,10'-(Sulfonylbis(4,1-phenylene))bis(9,9-dimethyl-9,10-dihydroacridine)

Introduction

CAS No. :	1477512-32-5	MDL No. :	MFCD28369271
Formula :	C42H36N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYPVTICNYNXTQP-UHFFFAOYSA-N
M.W :	632.81	Pubchem ID :	59399558
Synonyms :
UV :	286 nm (in Toluene)
FL :	469 nm (in Toluene)	Materials Type :	Dopant

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	198.63
TPSA :	49.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.6
Log Po/w (XLOGP3) :	10.94
Log Po/w (WLOGP) :	11.06
Log Po/w (MLOGP) :	7.92
Log Po/w (SILICOS-IT) :	7.98
Consensus Log Po/w :	8.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.96
Solubility :	0.000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.93
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.3
Solubility :	0.0 mg/ml ; 4.98e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.51

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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