1899922-76-9|3-(2-Chloropyrimidin-4-yl)-1-cyclopropyl-1H-indole

Introduction

CAS No. :	1899922-76-9	MDL No. :	MFCD30723492
Formula :	C15H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIXRPHPWRVLUAV-UHFFFAOYSA-N
M.W :	269.73	Pubchem ID :	121280152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.74
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0224 mg/ml ; 0.0000829 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.68
Solubility :	0.056 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000966 mg/ml ; 0.00000358 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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