2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Introduction

CAS No. :	851784-82-2	MDL No. :	MFCD22370640
Formula :	C15H17Cl2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXBQRXIJBFUZMR-UHFFFAOYSA-N
M.W :	346.21	Pubchem ID :	44514641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.6
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0289 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0109 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0322 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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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