1-Isopropyl-1'-(2-methyl-1H-benzo[d]imidazole-6-carbonyl)-4,6-dihydrospiro[indazole-5,4'-piperidin]-

Introduction

CAS No. :	1301214-47-0	MDL No. :	MFCD28502250
Formula :	C23H27N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDXXSFOJPYSYOC-UHFFFAOYSA-N
M.W :	405.49	Pubchem ID :	52934180
Synonyms :		Chemical Name :	1-Isopropyl-1'-(2-methyl-1H-benzo[d]imidazole-6-carbonyl)-4,6-dihydrospiro[indazole-5,4'-piperidin]-7(1H)-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.48
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.95
TPSA :	83.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.024 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0283 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000456 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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