1-(2,6-Dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)-1H-indazol-6-amine

Introduction

CAS No. :	315203-39-5	MDL No. :	MFCD03093364
Formula :	C19H20Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPIVQHHCHQAMGO-UHFFFAOYSA-N
M.W :	375.30	Pubchem ID :	10499688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.8
TPSA :	47.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00441 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00602 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000797 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

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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