165947-48-8 5-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid

Introduction

CAS No. :	165947-48-8	MDL No. :	MFCD08448165
Formula :	C13H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYACEHZLOWZZEV-UHFFFAOYSA-N
M.W :	283.34	Pubchem ID :	17750399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.46
TPSA :	95.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.336 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0399 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	2.24 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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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