1032452-86-0|3-(2-Chloropyrimidin-4-yl)-1-methyl-1H-indole

Introduction

CAS No. :	1032452-86-0	MDL No. :	MFCD26397861
Formula :	C13H10ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIBWXYHPBMUNJP-UHFFFAOYSA-N
M.W :	243.69	Pubchem ID :	59743595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.24
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0419 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.152 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.0014 mg/ml ; 0.00000575 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:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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