444731-75-3|N-(2-Chloropyrimidin-4-yl)-N,2,3-trimethyl-2H-indazol-6-amine

Introduction

CAS No. :	444731-75-3	MDL No. :	MFCD12923006
Formula :	C14H14ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVGMRZQSSNNTFY-UHFFFAOYSA-N
M.W :	287.75	Pubchem ID :	11608962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.01
TPSA :	46.84 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0238 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.89
Solubility :	0.0374 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.0031 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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

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