4,4'-(6-(2-(Difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine

Introduction

CAS No. :	475110-96-4	MDL No. :
Formula :	C19H21F2N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGVNLRPZOWWDKD-UHFFFAOYSA-N
M.W :	417.41	Pubchem ID :	11647372
Synonyms :		Chemical Name :	4,4'-(6-(2-(Difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.98
TPSA :	81.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0434 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0939 mg/ml ; 0.000225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0178 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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