5424-47-5 2-[3-(Dimethylamino)propionyl]thiophene Hydrochloride

Introduction

CAS No. :	5424-47-5	MDL No. :	MFCD00126349
Formula :	C9H14ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPVHJPMLORARSR-UHFFFAOYSA-N
M.W :	219.73	Pubchem ID :	2876891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.8
TPSA :	48.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.11 mg/ml ; 0.00962 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.91 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.64 mg/ml ; 0.00291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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