tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

Introduction

CAS No. :	158984-83-9	MDL No. :	MFCD08275034
Formula :	C14H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVHHZZKGSYGTKZ-UHFFFAOYSA-N
M.W :	249.31	Pubchem ID :	10060623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.65
TPSA :	49.77 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.336 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.272 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.318 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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