N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino

Introduction

CAS No. :	2134096-03-8	MDL No. :	MFCD31807629
Formula :	C30H36ClN7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUXBWKDZKQGJNN-UHFFFAOYSA-N
M.W :	562.11	Pubchem ID :	137319707
Synonyms :	HS-10296 hydrochloride;Almonertinib hydrochloride	Chemical Name :	N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.3
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	164.9
TPSA :	87.55 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	5.86
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000491 mg/ml ; 0.000000873 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.56
Solubility :	0.000156 mg/ml ; 0.000000277 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.00000219 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338-P302+P352	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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