1-Boc-4-Bromoindole

Introduction

CAS No. :	676448-17-2	MDL No. :	MFCD04117874
Formula :	C13H14BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGBNKNOAADXGOH-UHFFFAOYSA-N
M.W :	296.16	Pubchem ID :	40425427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.84
TPSA :	31.23 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0128 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0143 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0187 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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