tert-Butyl (7-bromoisoquinolin-3-yl)carbamate

Introduction

CAS No. :	2089301-09-5	MDL No. :	MFCD30188704
Formula :	C14H15BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGBGOWSZYBVQDI-UHFFFAOYSA-N
M.W :	323.19	Pubchem ID :	121231773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.69
TPSA :	51.22 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.96
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) :	-4.29
Solubility :	0.0164 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0113 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00107 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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