(R)-9-(4-(1-(Dimethylamino)propan-2-yl)phenyl)-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one hyd

Introduction

CAS No. :	1338545-07-5	MDL No. :	MFCD28386220
Formula :	C23H25ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHPWOYBWUWSJDW-UQKRIMTDSA-N
M.W :	428.97	Pubchem ID :	89675898
Synonyms :	OTS-964;OTS964 (hydrochloride);OTS964 hydrochloride	Chemical Name :	(R)-9-(4-(1-(Dimethylamino)propan-2-yl)phenyl)-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.26
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.43
TPSA :	84.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	6.43
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000264 mg/ml ; 0.000000616 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.08
Solubility :	0.000036 mg/ml ; 0.0000000839 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000742 mg/ml ; 0.0000000173 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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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