Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate hydrochloride

Introduction

CAS No. :	144750-52-7	MDL No. :	MFCD22375692
Formula :	C16H17Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYAKRIYLSOOCKW-UHFFFAOYSA-N
M.W :	358.28	Pubchem ID :	46781054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.92
TPSA :	57.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00331 mg/ml ; 0.00000925 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.00117 mg/ml ; 0.00000327 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00306 mg/ml ; 0.00000853 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine