4-Chloro-3,5-dimethyl-1-tosyl-1H-indazole

Introduction

CAS No. :	1421252-92-7	MDL No. :	MFCD28403751
Formula :	C16H15ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAJGGRTWCRSPMW-UHFFFAOYSA-N
M.W :	334.82	Pubchem ID :	71240690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.71
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	4.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00231 mg/ml ; 0.0000069 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000943 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000177 mg/ml ; 0.00000053 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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