14-Methyl-8,14-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one hydrochloride

Introduction

CAS No. :	111664-82-5	MDL No. :	MFCD32061978
Formula :	C19H16ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	337.80	Pubchem ID :	-
Synonyms :	Dehydroevodiamine (hydrochloride);Dehydroevodiamine hydrochloride	Chemical Name :	14-Methyl-8,14-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.83
TPSA :	39.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0185 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.136 mg/ml ; 0.000402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.000847 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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