tert-Butyl 5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate

Introduction

CAS No. :	397864-14-1	MDL No. :	MFCD01320516
Formula :	C14H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORPORWAVIMUALB-UHFFFAOYSA-N
M.W :	278.30	Pubchem ID :	46835652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.45
TPSA :	75.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.232 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0559 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.4 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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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