3H-Pyrimido[5,4-b]indol-4(5H)-one

Introduction

CAS No. :	61553-71-7	MDL No. :	MFCD00141061
Formula :	C10H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQKANMIJNAMTAQ-UHFFFAOYSA-N
M.W :	185.18	Pubchem ID :	135404097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.22
TPSA :	61.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.717 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.62 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.014 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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