(R)-Benzyl 2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	143322-56-9	MDL No. :	MFCD09835149
Formula :	C21H19BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWHKVBJSRGJFFN-LJQANCHMSA-N
M.W :	427.29	Pubchem ID :	11224090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.09
TPSA :	62.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00236 mg/ml ; 0.00000553 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00172 mg/ml ; 0.00000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.81
Solubility :	0.0000666 mg/ml ; 0.000000156 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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