945016-63-7|3-(2-Chloropyrimidin-4-yl)-1H-indole

Introduction

CAS No. :	945016-63-7	MDL No. :	MFCD16658942
Formula :	C12H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJGKIMCJZOZIOQ-UHFFFAOYSA-N
M.W :	229.67	Pubchem ID :	59743428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.33
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0408 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0751 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000481 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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