(S)-(2-(4-Chlorophenyl)pyrrolidin-1-yl)(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone

Introduction

CAS No. :	1883423-59-3	MDL No. :	MFCD31382190
Formula :	C18H17ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODRITQGYYWHQGM-INIZCTEOSA-N
M.W :	340.81	Pubchem ID :	118879529
Synonyms :		Chemical Name :	(S)-(2-(4-Chlorophenyl)pyrrolidin-1-yl)(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.66
TPSA :	61.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0167 mg/ml ; 0.0000491 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0172 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000221 mg/ml ; 0.000000647 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine