N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-ami

Introduction

CAS No. :	610798-31-7	MDL No. :	MFCD22124501
Formula :	C22H21N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQLKULDARVNMAL-UHFFFAOYSA-N
M.W :	391.42	Pubchem ID :	22024915
Synonyms :	BPI-2009;BPI 2009H;Conmana	Chemical Name :	N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.28
TPSA :	74.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0129 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0189 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.000113 mg/ml ; 0.00000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

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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