(1R,2S)-2-(7-Hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamido)cyclohexanecarboxylic acid

Introduction

CAS No. :	2378173-15-8	MDL No. :	MFCD31697699
Formula :	C20H20N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGQGCLHXUPGUSZ-HIFRSBDPSA-N
M.W :	380.40	Pubchem ID :	137300622
Synonyms :		Chemical Name :	(1R,2S)-2-(7-Hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamido)cyclohexanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.94
TPSA :	116.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0366 mg/ml ; 0.0000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00491 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0255 mg/ml ; 0.000067 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

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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