(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]p

Introduction

CAS No. :	24316-19-6	MDL No. :	MFCD00063372
Formula :	C18H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMNCVRSYJBNGLD-KURKYZTESA-N
M.W :	315.36	Pubchem ID :	65305
Synonyms :	(-)-Cephalotaxine;ZINC19795976;(-)-Cephalotaxine, Alkaloid A from Cephalotaxus, Cephalotaxine;NSC 245454;NSC 128487;(–)-Cephalotaxine;Cephalotaxine	Chemical Name :	(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-1-ol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.98
TPSA :	51.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.78 mg/ml ; 0.00882 mol/l
Class :	Soluble
Log S (Ali) :	-0.84
Solubility :	45.2 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.269 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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