1-(Tetrahydro-2H-pyran-2-yl)-1H-indazol-4-amine

Introduction

CAS No. :	1053655-57-4	MDL No. :	MFCD10699168
Formula :	C12H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXUKYBXQNXUXQM-UHFFFAOYSA-N
M.W :	217.27	Pubchem ID :	44118232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.6
TPSA :	53.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.576 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.91 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.507 mg/ml ; 0.00233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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