1-(4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide

Introduction

CAS No. :	1542705-92-9	MDL No. :	MFCD28963914
Formula :	C24H23N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDALZZCKQFLGJP-UHFFFAOYSA-N
M.W :	413.47	Pubchem ID :	73051434
Synonyms :		Chemical Name :	1-(4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.43
TPSA :	95.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0126 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00746 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000902 mg/ml ; 0.0000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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