2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-y

Introduction

CAS No. :	290297-26-6	MDL No. :	MFCD25976831
Formula :	C30H32F6N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAXQNWCZJDTGBU-UHFFFAOYSA-N
M.W :	578.59	Pubchem ID :	6451149
Synonyms :	CID 6451149;Ro 67-31898/000	Chemical Name :	2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	154.1
TPSA :	39.68 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	6.76
Log Po/w (WLOGP) :	8.33
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	6.7
Consensus Log Po/w :	6.19

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.48
Solubility :	0.000019 mg/ml ; 0.0000000329 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.4
Solubility :	0.0000231 mg/ml ; 0.0000000399 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.61
Solubility :	0.000000142 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.06

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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