3-(m-Tolyl)-1H-indazol-5-amine

Introduction

CAS No. :	1175793-77-7	MDL No. :	MFCD11893549
Formula :	C14H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QICXZXCGXPZTEN-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	39218286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.9
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0514 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0436 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000767 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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