TDZD-8

Introduction

CAS No. :	327036-89-5	MDL No. :	MFCD04973552
Formula :	C10H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDSJDASOXWCHPN-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	4124851
Synonyms :	NP 01139;GSK-3β Inhibitor I;TDZD 8. GSK3 Inhibitor I

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.85
TPSA :	72.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.576 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.503 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.881 mg/ml ; 0.00396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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