Methyl (Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-ox

Introduction

CAS No. :	656247-17-5	MDL No. :	MFCD11974012
Formula :	C31H33N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPMDPSXJELVGJG-UHFFFAOYSA-N
M.W :	539.62	Pubchem ID :	135423438
Synonyms :	BIBF 1120;Intedanib	Chemical Name :	Methyl (Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	167.0
TPSA :	94.22 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.28
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.0052 mg/ml ; 0.00000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00572 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.1
Solubility :	0.00000427 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338+P310-P308+P313-P332+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H318-H361-H372	Packing Group:	Ⅲ
GHS Pictogram:

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