1-Benzyl-1H-indazol-3-amine

Introduction

CAS No. :	28519-78-0	MDL No. :	N/A
Formula :	C14H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNBTZGUVZNEQQX-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	12359588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.89
TPSA :	43.84 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 :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0671 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0893 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00493 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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