Dimethylenastron

Introduction

CAS No. :	863774-58-7	MDL No. :	MFCD09264157
Formula :	C16H18N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUOOPLOUUAYNPY-UHFFFAOYSA-N
M.W :	302.39	Pubchem ID :	11609157
Synonyms :	Eg5 Inhibitor III

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.16
TPSA :	93.45 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.239 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0837 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00732 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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