(S)-tert-Butyl (5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

Introduction

CAS No. :	903557-31-3	MDL No. :	MFCD29058911
Formula :	C14H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFSNVJDYBBIPHH-LBPRGKRZSA-N
M.W :	312.20	Pubchem ID :	59460749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.32
TPSA :	38.33 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0321 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0292 mg/ml ; 0.0000934 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00515 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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