(S)-Morpholin-3-ylmethyl (4-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4

Introduction

CAS No. :	873837-23-1	MDL No. :	MFCD12407406
Formula :	C27H28ClFN8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COUSSRGSHIJMMN-FTBISJDPSA-N
M.W :	567.01	Pubchem ID :	46930994
Synonyms :	AC480 Hydrochloride;BMS-599626 Hydrochloride	Chemical Name :	(S)-Morpholin-3-ylmethyl (4-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)carbamate hydrochloride

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.26
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	154.16
TPSA :	119.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.0018 mg/ml ; 0.00000317 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000818 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000391 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.67

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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