(S)-3-Chloro-7-(2-(hydroxymethyl)morpholino)-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-

Introduction

CAS No. :	2227425-05-8	MDL No. :	MFCD31657405
Formula :	C15H14ClF3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATFQBBCQZKVZJN-QMMMGPOBSA-N
M.W :	374.75	Pubchem ID :	134159047
Synonyms :		Chemical Name :	(S)-3-Chloro-7-(2-(hydroxymethyl)morpholino)-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.48
TPSA :	85.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.148 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.201 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00909 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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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