Methyl 4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzoate

Introduction

CAS No. :	1239034-70-8	MDL No. :	MFCD30730044
Formula :	C21H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMAYYLGDIMEEOS-UHFFFAOYSA-N
M.W :	334.41	Pubchem ID :	68380216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.21
TPSA :	34.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0209 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0593 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.00035 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

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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