1-Benzyl-1H-indazole-3-carboxylic acid

Introduction

CAS No. :	41354-03-4	MDL No. :	MFCD01631170
Formula :	C15H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDRCOZFGMPTGBL-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	10562759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.44
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0504 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0354 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0104 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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