(S)-4-(3-(but-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

Introduction

CAS No. :	1912445-55-6	MDL No. :
Formula :	C20H23FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJPPLCNBDLZIFG-ZDUSSCGKSA-N
M.W :	370.42	Pubchem ID :	121293929
Synonyms :		Chemical Name :	(S)-4-(3-(but-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.12
TPSA :	91.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0506 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0169 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00538 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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