trans-N1-(4-(3-Isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-N4-(tetrahydro-2H-pyran-4-yl)cyclo

Introduction

CAS No. :	1619903-54-6	MDL No. :	MFCD28167812
Formula :	C26H36N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHIUZPIDLZYPRL-UHFFFAOYSA-N
M.W :	448.60	Pubchem ID :	78357764
Synonyms :		Chemical Name :	trans-N1-(4-(3-Isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-N4-(tetrahydro-2H-pyran-4-yl)cyclohexane-1,4-diamine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.58
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.64
TPSA :	76.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00241 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.00106 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000316 mg/ml ; 0.0000000705 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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